(3R,6S,7aS-3-Phenyl-6-(phenylsulfanylperhydropyrrolo[1,2-c]oxazol-5-one

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Anthony D. Woolhouse

2009-05-01

Full Text Available Molecules of the title compound [systematic name: (2R,5S,7S-2-phenyl-7-phenylsulfanyl-1-aza-3-oxabicyclo[3.3.0]octan-8-one], C18H17NO2S, form high quality crystals even though they are only packed using C—H...O(carbonyl and weak C—H...S interactions. The dihedral angle between the aromatic rings is 85.53 (5°. The fused rings adopt envelope and twist conformations.

(5S,6R-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione

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Joshua L. Kocher

2009-06-01

Full Text Available The title molecule, C13H18N2OS, is an oxadiazinanthione derived from (1R,2S-norephedrine. There are two molecules in the asymmetric. Both adopt roughly half-chair conformations; however, the 5-position carbon orients out of opposite faces of the oxadiazinanthiones plane in the two molecules. In the crystal structure, they are oriented as a dimer linked by a pair of N—H...S hydrogen bonds. The absolute configuration has been established from anomalous dispersion and confirms the known stereochemistry based on the synthetic procedure.

Asymmetric Conjugated Molecules Based on [1]Benzothieno[3,2-b][1]benzothiophene for High-Mobility Organic Thin-Film Transistors: Influence of Alkyl Chain Length.

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He, Keqiang; Li, Weili; Tian, Hongkun; Zhang, Jidong; Yan, Donghang; Geng, Yanhou; Wang, Fosong

2017-10-11

Herein, we report the synthesis and characterization of a series of [1]benzothieno[3,2-b][1]benzothiophene (BTBT)-based asymmetric conjugated molecules, that is, 2-(5-alkylthiophen-2-yl)[1]benzothieno[3,2-b][1]benzothiophene (BTBT-Tn, in which T and n represent thiophene and the number of carbons in the alkyl group, respectively). All of the molecules with n ≥ 4 show mesomorphism and display smectic A, smectic B (n = 4), or smectic E (n > 4) phases and then crystalline phases in succession upon cooling from the isotropic state. Alkyl chain length has a noticeable influence on the microstructures of vacuum-deposited films and therefore on the performance of the organic thin-film transistors (OTFTs). All molecules except for 2-(thiophen-2-yl)[1]benzothieno[3,2-b][1]benzothiophene and 2-(5-ethylthiophen-2-yl)[1]benzothieno[3,2-b][1]benzothiophene showed OTFT mobilities above 5 cm 2 V -1 s -1 . 2-(5-Hexylthiophen-2-yl)[1]benzothieno[3,2-b][1]benzothiophene and 2-(5-heptylthiophen-2-yl)[1]benzothieno[3,2-b][1]benzothiophene showed the greatest OTFT performance with reliable hole mobilities (μ) up to 10.5 cm 2 V -1 s -1 because they formed highly ordered and homogeneous films with diminished grain boundaries.

Photo-induced effects of the virgin Ge_2_4_._9Sb_1_1_._6S_6_3_._5 film

International Nuclear Information System (INIS)

Knotek, P.; Tichy, L.; Kutalek, P.

2015-01-01

Amorphous Ge_2_4_._9Sb_1_1_._6S_6_3_._5 film was prepared through thermal evaporation. A blue shift of the optical band gap by approximately 100 meV was observed as a result of self-bleaching process of protected film aged for two years. The magnitude of the light induced blue shift of the optical band of the virgin film is primarily dependent on the light penetration depth and on the light intensity. The kinetics of photo-bleaching follows the stretch exponential function with a formal rate of bleaching depending on the light intensity while the saturated state is independent from the light intensity. The far infrared spectra indicate that ageing, illumination by over-band gap-photons and annealing of the virgin film are mainly accompanied by the film network ordering. Illumination by UV light photons led to a blue shift accompanied by the significant oxidation as evidenced by the results of the far infrared spectra and the energy dispersive analysis. - Highlights: • “Giant” photo-induced effects in virgin Ge_2_4_._9Sb_1_1_._6S_6_3_._5 film • The role of the film thickness, the wavelengths and intensity of excitation photons • The changes of the photo-sensitivity due to the self-ageing process • The high-intensity illumination (> 10 W/cm"2) led to the different processes

Synthesis and characterization of 6,6'-(2,4,6-triisopropylphenyl)-2,2'-bipyridine (tripbipy) and its complexes of the late first row transition metals.

Science.gov (United States)

Benson, Eric E; Rheingold, Arnold L; Kubiak, Clifford P

2010-02-15

The synthesis of tripbipy, a new substituted bipyridine ligand (6,6'-(2,4,6-triisopropylphenyl)-2,2'-bipyridine), and the syntheses, structures, and magnetic properties of the first coordination compounds based on this ligand are described. Tripbipy was synthesized by the Suzuki coupling of 2,4,6-triisopropylphenyl boronic acid and 6,6'-dibromo-2,2'-bipyridine. Reported here are the tripbipy complexes of five late first row transition metal chlorides (MCl(2); M = Fe, Co, Ni, Cu, Zn). Four of the complexes MCl(2)tripbipy (M = Fe, Co, Ni, Zn) crystallize in the space group P2(1)/c and are isomorphous with one solvent molecule of crystallization. The complex CuCl(2)tripbipy crystallizes in the space group P2(1)2(1)2(1) with two solvent molecules of crystallization. All MCl(2)tripbipy complexes are four coordinate and contain distorted tetrahedral metal centers. CuCl(2)tripbipy shows a pseudo Jahn-Teller distortion, and X-band electron paramagnetic resonance (EPR) in a toluene glass gives approximate g( perpendicular, parallel) values of 2.2 and 2.1. Magnetic measurements (M = Fe, Co, Ni, Cu) are consistent with high spin d(n) configurations (n = 6-9, S = 2, 3/2, 1, 1/2) tetrahedral complexes and give chi(M)T values at 300 K of 3.56, 2.10, 1.01, and 0.37 cm(3) M(-1) K, respectively.

An energy resolved electron-ion coincidence study near the S 2p thresholds of the SF6 molecule

International Nuclear Information System (INIS)

Kivimaeki, A; Ruiz, J Alvarez; Erman, P; Hatherly, P; Garcia, E Melero; Rachlew, E; Rius i Riu, J; Stankiewicz, M

2003-01-01

The fragmentation dynamics of the SF 6 molecule following the excitations of S 2p electrons into unoccupied molecular orbitals has been studied using the energy-resolved electron-ion coincidence technique. Fragmentation patterns were found to depend on the particular excitation and on the electronic state of the molecular ion. The spectator resonant Auger decay at the 2p → 6a 1g resonance induces changes in the ion distributions as compared to direct photoionization. Furthermore, coincidence spectra related to the same Auger structure display different ion abundances at the 2t 2g and 4e g shape resonances. Differences were also found in the Auger decay spectra. These findings give further support for the previously suggested many-electron character of the 4e g shape resonance

Passive permeability of salicylic acid in renal proximal S2 and S3 tubules

International Nuclear Information System (INIS)

Chatton, J.Y.; Roch-Ramel, F.

1991-01-01

The role of nonionic diffusion in the transport of salicylic acid across rabbit proximal S2 and S3 segments was investigated using the in vitro isolated perfused tubule technique. The [ 14 C] salicylic acid apparent reabsorptive permeability (P'I-b, 10(-5) cm/s) was measured at 19 degrees C with luminal solutions kept at different pH and bath maintained at pH 7.4. In S2 tubules, P'I-b was 25.0 +/- 3.5 when luminal pH was 6.0; P'I-b decreased to 8.1 +/- 1.4 and to 4.4 +/- 1.2 at a luminal pH of 6.5 and 7.0, respectively. In S3 tubules, P'I-b was 17.6 +/- 2.4, 5.3 +/- 1.1 and 3.4 +/- 1.1 at a luminal pH of 6.0, 6.5 and 7.0, respectively. There was a close correlation between P'I-b and the calculated proportion of nonionized salicylic acid present at each pH, indicating that only the nonionized molecule could diffuse in our conditions. We calculated the apparent permeability of nonionic salicylic acid and found 0.248 +/- 0.032 cm/s for S2 and 0.176 +/- 0.022 cm/s for S3 tubules. These calculated permeabilities were independent of pH

Soluble intercellular adhesion molecule-1 and interleukin-6 levels reflect endothelial dysfunction in patients with primary hypercholesterolaemia treated with atorvastatin.

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Nawawi, H; Osman, N S; Annuar, R; Khalid, B A K; Yusoff, K

2003-08-01

Adhesion molecules and cytokines are involved in the pathogenesis of intimal injury in atherosclerosis but their relationship with endothelial function remains unclear. The objectives of this study were to examine the effects of atorvastatin on soluble adhesion molecules, interleukin-6 (IL-6) and brachial artery endothelial-dependent flow mediated dilatation (FMD) in patients with familial (FH) and non-familial hypercholesterolaemia (NFH). A total of 74 patients (27 FH and 47 NFH) were recruited. Fasting lipid profiles, soluble intercellular adhesion molecule-1 (sICAM-1), soluble vascular-cellular adhesion molecule-1 (sVCAM-1), E-selectin, IL-6 and FMD were measured at baseline, 2 weeks, 3 and 9 months post-atorvastatin treatment (FH--80 mg/day, NFH--10 mg/day). In both groups, compared to baseline, sICAM-1 levels were significantly reduced at 2 weeks, further reduced at 3 months and maintained at 9 months (P<0.0001). The IL-6 levels were significantly reduced at 3 months and 9 months compared to baseline for FH (P<0.005) and NFH (P<0.0001). In both groups, the FMD at 2 weeks was higher than baseline (P<0.005), with progressive improvement up to 9 months. FMD was negatively correlated with sICAM-1 and IL-6. In conclusion, both low and high doses of atorvastatin lead to early progressive improvement in endothelial function in patients with primary hypercholesterolaemia. sICAM-1 and IL-6 levels reflect endothelial dysfunction in these patients.

Tris[2,2,6,6-tetramethyl-8-(trimethylsilylbenzo[1,2-d;4,5-d′]bis(1,3-dithiol-4-yl]methanol diethyl ether monosolvate

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Nico Fleck

2018-04-01

Full Text Available The title compound, a triarylmethanol, C46H64OS12Si3 1, was synthesized via lithiation of tris-2,2,6,6-tetramethylbenzo[1,2-d;4,5-d′]bis[1,3]dithiol-4-yl-methanol, 2, and electrophilic quenching with trimethylsilyl chloride. The current crystal structure reveals information about the reactivity of this compound and compares well with the structure reported for the unsubstituted parent compound 2 [Driesschaert et al. (2012. Eur. J. Org. Chem. 33, 6517–6525]. The title compound 1 forms molecular propellers and crystallizes in P\\overline{1}, featuring an unusually long Si—Car bond of 1.910 (3 Å. Moreover, the geometry at the central quaternary carbon is rather trigonal-pyramidal than tetrahedral due to vast intramolecular stress. One trimethylsilyl group is disordered over two positions in a 0.504 (4:0.496 (4 ratio and one S atom is disordered over two positions in a 0.509 (7:0.491 (7 ratio. The contribution of disordered diethyl ether solvent molecule(s was removed using the PLATON SQUEEZE (Spek, 2015 solvent masking procedure. These solvent molecules are not considered in the given chemical formula and other crystal data.

The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.

Science.gov (United States)

Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet

2016-01-15

In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. ((1))H and ((13))C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. ((1))H and ((13))C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules. Copyright © 2015 Elsevier B.V. All rights reserved.

40 CFR 180.1281 - S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methyl-penta-(2Z,4E...

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 23 2010-07-01 2010-07-01 false S-Abscisic Acid, (S)-5-(1-hydroxy-2,6... Exemptions From Tolerances § 180.1281 S-Abscisic Acid, (S)-5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2... from the requirement of a tolerance is established for residues of S-Abscisic Acid in or on all food...

Measurement of the 1S-2S frequency in atomic hydrogen

International Nuclear Information System (INIS)

Hildum, E.A.

1986-01-01

A first precise measurement of the 1S-2S energy interval in atomic hydrogen was obtained by observing the 1S-2S transition in an atomic beam by pulsed Doppler-free two-photon spectroscopy and using an interferometrically calibrated line of 130 Te 2 at 486 nm as the references. The measured 1S-2S frequency is 2,466,061 395.6(4.9)MHz. With the calculated 1S Lamb shift, the 1S-2S frequency yields a value for the Rydberg constant, R/sub ∞/ = 109,737.314 92(22) cm -1 , which is not in good agreement with the most recent previously measured value, 109,737.315 44(11) cm -1 , obtained by S.R. Amin et al. It is, however, in good agreement with a previous Rydberg value, 109,737.315 04(32) cm -1 , measured by J.E.M. Goldsmith. If the Rydberg constant is taken as given, the 1S-2S frequency determines a value for the 1S Lamb shift. With Amin's Rydberg, the measured Lamb shift is 8161.0(5.4) MHz, in poor agreement with the theoretical value of 8149.43(8) MHz. With Goldsmith's Rydberg, the measurement Lamb shift is 8151.0(8.7) MHz, in good agreement with theory

2,7-Diphenyl[1]benzothieno[3,2-b]benzothiophene, a new organic semiconductor for air-stable organic field-effect transistors with mobilities up to 2.0 cm2 V(-1) s(-1).

Science.gov (United States)

Takimiya, Kazuo; Ebata, Hideaki; Sakamoto, Katsuhiro; Izawa, Takafumi; Otsubo, Tetsuo; Kunugi, Yoshihito

2006-10-04

Vapor-deposited thin films of a newly developed sulfur-containing heteroarene, 2,7-diphenyl[1]benzothieno[3,2-b][1]benzothiophene (DPh-BTBT), were used as an active layer of OFETs, which showed excellent FET characteristics in ambient conditions with mobilities of approximately 2.0 cm2 V-1 s-1 and Ion/Ioff of 107.

Solution-processed small molecule-polymer blend organic thin-film transistors with hole mobility greater than 5 cm 2/Vs

KAUST Repository

Smith, Jeremy N.; Zhang, Weimin; Sougrat, Rachid; Zhao, Kui; Li, Ruipeng; Cha, Dong Kyu; Amassian, Aram; Heeney, Martin J.; McCulloch, Iain A.; Anthopoulos, Thomas D.

2012-01-01

Using phase-separated organic semiconducting blends containing a small molecule, as the hole transporting material, and a conjugated amorphous polymer, as the binder material, we demonstrate solution-processed organic thin-film transistors with superior performance characteristics that include; hole mobility >5 cm 2/Vs, current on/off ratio ≥10 6 and narrow transistor parameter spread. These exceptional characteristics are attributed to the electronic properties of the binder polymer and the advantageous nanomorphology of the blend film. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solution-processed small molecule-polymer blend organic thin-film transistors with hole mobility greater than 5 cm 2/Vs

KAUST Repository

Smith, Jeremy N.

2012-04-10

Using phase-separated organic semiconducting blends containing a small molecule, as the hole transporting material, and a conjugated amorphous polymer, as the binder material, we demonstrate solution-processed organic thin-film transistors with superior performance characteristics that include; hole mobility >5 cm 2/Vs, current on/off ratio ≥10 6 and narrow transistor parameter spread. These exceptional characteristics are attributed to the electronic properties of the binder polymer and the advantageous nanomorphology of the blend film. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Photoabsorption and S 2p photoionization of the SF6 molecule: resonances in the excitation energy range of 200-280 eV.

Science.gov (United States)

Stener, M; Bolognesi, P; Coreno, M; O'Keeffe, P; Feyer, V; Fronzoni, G; Decleva, P; Avaldi, L; Kivimäki, A

2011-05-07

Photoabsorption and S 2p photoionization of the SF(6) molecule have been studied experimentally and theoretically in the excitation energy range up to 100 eV above the S 2p ionization potentials. In addition to the well-known 2t(2g) and 4e(g) shape resonances, the spin-orbit-resolved S 2p photoionization cross sections display two weak resonances between 200 and 210 eV, a wide resonance around 217 eV, a Fano-type resonance around 240 eV, and a second wide resonance around 260 eV. Calculations based on time-dependent density functional theory allow us to assign the 217-eV and 260-eV features to the shape resonances in S 2p photoionization. The Fano resonance is caused by the interference between the direct S 2p photoionization channel and the resonant channel that results from the participator decay of the S 2s(-1)6t(1u) excited state. The weak resonances below 210-eV photon energy, not predicted by theory, are tentatively suggested to originate from the coupling between S 2p shake-up photoionization and S 2p single-hole photoionization. The experimental and calculated angular anisotropy parameters for S 2p photoionization are in good agreement.

Synthesis and characterization of sulfonated bromo-poly(2,6-dimethyl-1,4-phenylene oxide)-co-(2,6-diphenyl-1,4-phenylene oxide) copolymer as proton exchange membrane

Energy Technology Data Exchange (ETDEWEB)

Jeong, Young-Gi; Seo, Dong-Wan; Lim, Young-Don; Jin, Hyun-Mi; Islam Mollah, M.S. [Department of Applied Chemistry, Konkuk University/RIC-ReSEM Chungju, 322 Danwol-dong, Chungbuk 380-701 (Korea, Republic of); Ur, Soon-Chul [Department of Materials Science and Engineering/RIC-ReSEM, Chungju National University, Chungju, Chungbuk 380-702 (Korea, Republic of); Pyun, Sang-Yong [Department of Chemistry, Pukyong National University, Pusan 608-737 (Korea, Republic of); Kim, Whan-Gi, E-mail: wgkim@kku.ac.k [Department of Applied Chemistry, Konkuk University/RIC-ReSEM Chungju, 322 Danwol-dong, Chungbuk 380-701 (Korea, Republic of)

2010-01-25

Novel polymer electrolyte membranes containing the sulfonic acid groups attached on polymer backbone and side group simultaneously were synthesized. The bromo-poly(2,6-dimethyl-1,4-phenylene oxide)-co-(2,6-diphenyl-1,4-phenylene oxide) copolymer (BrcoPPO) was prepared by oxidative coupling polymerization with 2,6-dimethyl phenol, 2,6-diphenyl phenol, CuCl(I) and pyridine, and followed by bromination with bromine. Copolymer was maintained in 2,6-diphenyl phenol 10 mol% and 2,6-dimethyl phenol 90 mol%. Sulfonation of BrcoPPO (S-BrcoPPO) was carried out in a chlorobenzene solvent using chlorosulfonic acid. The polymeric membranes were cast from dimethylsulfoxide solution. The membranes were studied by nuclear magnetic resonance (NMR), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA). Sorption experiments were conducted to observe the interaction of sulfonated polymers with water and methanol. S-BrcoPPO membranes exhibited proton conductivities from 2.3 x 10{sup -3} to 1.4 x 10{sup -2} S/cm, water uptake from 7.00 to 49.43%, IEC from 0.58 to 1.38 mequiv./g, methanol permeability from 1.9 x 10{sup -7} to 3.5 x 10{sup -7} cm{sup 2}/S.

Ammonia observations of the molecular clouds near S68, S140, OMC2 and S106

International Nuclear Information System (INIS)

Little, L.T.; Brown, A.T.; Macdonald, G.H.; Riley, P.W.; Matheson, D.N.

1980-01-01

The J=1, K=1 and J=2, K=2 transitions of interstellar ammonia have been observed in the molecular clouds near S68, S140, OMC2 and S106. Maps of the ammonia emission obtained with a 2.2-arcmin beam are presented and compared with observations of other interstellar molecules, in particular carbon monoxide and formaldehyde. The distribution of the ammonia emission in OMC2 and S140 resembles more closely that of 2-mm formaldehyde than 13 CO, which is generally more extended. On the other hand, the densities of hydrogen molecules derived from the ammonia observations on the basis of a simple uniform-density model for the source are much lower than those obtained from 2-mm formaldehyde observations. This discrepancy may be resolved either by assuming a 'core-halo' or a 'clumped' structure for the source. The limits to 'halo' emission are used to suggest that the latter possibility is more probable, in which case the medium is well modelled as many clumps of density approximately 10 6 cm -3 and size -2 pc, immersed in a more tenuous medium of density approximately 10sup(3 to 4)cm -3 . (author)

Study of the High Resolution Spectrum of the S18O16O Molecule in the Hot 2ν2 + ν3 - ν2 Band

Science.gov (United States)

Ziatkova, A. G.; Gromova, O. V.; Ulenikov, O. N.

2018-05-01

The hot 2ν2 + ν3 - ν2 hybrid band of the S18O16O molecule is assigned in the range 1800-1900 cm-1 for the first time. The spectrum is analyzed based on the method of combination differences. 56 energy levels (Jmax = 15, {K}a^{max}=12 ) are determined based on the experimental data obtained. Rotational parameters of the (021) vibrational state are determined.

Planarizing cytosine: The S1 state structure, vibrations, and nonradiative dynamics of jet-cooled 5,6-trimethylenecytosine

Science.gov (United States)

Trachsel, Maria A.; Lobsiger, Simon; Schär, Tobias; Blancafort, Lluís; Leutwyler, Samuel

2017-06-01

We measure the S0 → S1 spectrum and time-resolved S1 state nonradiative dynamics of the "clamped" cytosine derivative 5,6-trimethylenecytosine (TMCyt) in a supersonic jet, using two-color resonant two-photon ionization (R2PI), UV/UV holeburning, and ns time-resolved pump/delayed ionization. The experiments are complemented with spin-component scaled second-order approximate coupled cluster (SCS-CC2), time-dependent density functional theory, and multi-state second-order perturbation-theory (MS-CASPT2) ab initio calculations. While the R2PI spectrum of cytosine breaks off ˜500 cm-1 above its 000 band, that of TMCyt extends up to +4400 cm-1 higher, with over a hundred resolved vibronic bands. Thus, clamping the cytosine C5-C6 bond allows us to explore the S1 state vibrations and S0 → S1 geometry changes in detail. The TMCyt S1 state out-of-plane vibrations ν1', ν3', and ν5' lie below 420 cm-1, and the in-plane ν11', ν12', and ν23' vibrational fundamentals appear at 450, 470, and 944 cm-1. S0 → S1 vibronic simulations based on SCS-CC2 calculations agree well with experiment if the calculated ν1', ν3', and ν5' frequencies are reduced by a factor of 2-3. MS-CASPT2 calculations predict that the ethylene-type S1 ⇝ S0 conical intersection (CI) increases from +366 cm-1 in cytosine to >6000 cm-1 in TMCyt, explaining the long lifetime and extended S0 → S1 spectrum. The lowest-energy S1 ⇝ S0 CI of TMCyt is the "amino out-of-plane" (OPX) intersection, calculated at +4190 cm-1. The experimental S1 ⇝ S0 internal conversion rate constant at the S1(v'=0 ) level is kI C=0.98 -2.2 ṡ1 08 s-1, which is ˜10 times smaller than in 1-methylcytosine and cytosine. The S1(v'=0 ) level relaxes into the T1(3π π *) state by intersystem crossing with kI S C=0.41 -1.6 ṡ1 08 s-1. The T1 state energy is measured to lie 24 580 ±560 cm-1 above the S0 state. The S1(v'=0 ) lifetime is τ =2.9 ns, resulting in an estimated fluorescence quantum yield of Φf l=24 %. Intense

Magnetic trapping of NH molecules with 20 s lifetimes

Energy Technology Data Exchange (ETDEWEB)

Tsikata, E; Campbell, W C; Hummon, M T; Lu, H-I; Doyle, J M, E-mail: tsikata@fas.harvard.ed [Department of Physics, Harvard University, Cambridge, MA (United States)

2010-06-15

Buffer gas cooling is used to trap NH molecules with 1/e lifetimes exceeding 20 s. Helium vapor generated by laser desorption of a helium film is employed to thermalize 10{sup 5} molecules at a temperature of 500 mK in a 3.9 T magnetic trap. Long molecule trapping times are attained through rapid pumpout of residual buffer gas. Molecules experience a helium background gas density below 1x10{sup 12} cm{sup -3}.

High sensitivity cavity ring down spectroscopy of N_2O near 1.22 µm: (II) "1"4N_2"1"6O line intensity modeling and global fit of "1"4N_2"1"8O line positions

International Nuclear Information System (INIS)

Tashkun, S.A.; Perevalov, V.I.; Karlovets, E.V.; Kassi, S.; Campargue, A.

2016-01-01

In a recent work (Karlovets et al., 2016 [1]), we reported the measurement and rovibrational assignments of more than 3300 transitions belonging to 64 bands of five nitrous oxide isotopologues ("1"4N_2"1"6O, "1"4N"1"5N"1"6O, "1"5N"1"4N"1"6O, "1"4N_2"1"8O and "1"4N_2"1"7O) in the high sensitivity CRDS spectrum recorded in the 7915–8334 cm"−"1 spectral range. The assignments were performed by comparison with predictions of the effective Hamiltonian models developed for each isotopologue. In the present paper, the large amount of measurements from our previous work mentioned above and literature are gathered to refine the modeling of the nitrous oxide spectrum in two ways: (i) improvement of the intensity modeling for the principal isotopologue, "1"4N_2"1"6O, near 8000 cm"−"1 from a new fit of the relevant effective dipole moment parameters, (ii) global modeling of "1"4N_2"1"8O line positions from a new fit of the parameters of the global effective Hamiltonian using an exhaustive input dataset collected in the literature in the 12–8231 cm"−"1 region. The fitted set of 81 parameters allowed reproducing near 5800 measured line positions with an RMS deviation of 0.0016 cm"−"1. The dimensionless weighted standard deviation of the fit is 1.22. As an illustration of the improvement of the predictive capabilities of the obtained effective Hamiltonian, two new "1"4N_2"1"8O bands could be assigned in the CRDS spectrum in the 7915–8334 cm"−"1 spectral range. A line list at 296 K has been generated in the 0–10,700 cm"−"1 range for "1"4N_2"1"8O in natural abundance with a 10"−"3"0 cm/molecule intensity cutoff. - Highlights: • Line parameters of two new "1"4N_2"1"8O bands centered at 7966 cm"−"1 and at 8214 cm"−"1. • Refined sets of the "1"4N_2"1"6O effective dipole moment parameters for ΔP=13,14 series. • Global modeling of "1"4N_2"1"8O line positions and intensities in the 12–8231 cm"−"1 range. • 5800 observed of "1"4N_2"1"8O line positions

rac-6-Hydroxy-4-(4-nitrophenyl-5-(2-thienylcarbonyl-6-(trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1H-one monohydrate

Directory of Open Access Journals (Sweden)

Jian-Li Zhang

2010-11-01

Full Text Available The title compound, C16H12F3N3O5S·H2O, was prepared by reaction of 4-nitrobenzaldehyde, 4,4,4-trifluoro-1-(thiophen-2-ylbutane-1,3-dione and urea. The asymmetric unit contains two independent molecules, with essentially identical geometries and conformations. The dihydropyrimidine rings adopt a half-chair conformation. The dihedral angles between the benzene ring and the thiophene ring are 54.82 (8 and 58.72 (8° in the two molecules. The molecular conformation of one of the molecules is stabilized by two intramolecular O—H...O hydrogen bonds, generating an S(6 ring. The crystal structure is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds.

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6F5)3

KAUST Repository

Panidi, Julianna; Paterson, Alexandra F.; Khim, Dongyoon; Fei, Zhuping; Han, Yang; Tsetseris, Leonidas; Vourlias, George; Patsalas, Panos A.; Heeney, Martin; Anthopoulos, Thomas D.

2017-01-01

Improving the charge carrier mobility of solution-processable organic semiconductors is critical for the development of advanced organic thin-film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small-molecules, polymers, and small-molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C6F5)(3) in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C6F5)(3) is shown to have a remarkable impact are the blends of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF-TESADT:PTAA) and 2,7-dioctyl[1]-benzothieno[3,2-b][1]benzothiophene:poly(indacenodithiophene-co-benzothiadiazole) (C8-BTBT:C16-IDTBT), for which hole mobilities of 8 and 11 cm(2) V-1 s(-1), respectively, are obtained. Doping of the 6,13-bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C6F5)(3) is also shown to increase the maximum hole mobility to 3.7 cm(2) V-1 s(-1). Analysis of the single and multicomponent materials reveals that B(C6F5)(3) plays a dual role, first acting as an efficient p-dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p-doping and dopant-induced long-range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics.

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6F5)3.

Science.gov (United States)

Panidi, Julianna; Paterson, Alexandra F; Khim, Dongyoon; Fei, Zhuping; Han, Yang; Tsetseris, Leonidas; Vourlias, George; Patsalas, Panos A; Heeney, Martin; Anthopoulos, Thomas D

2018-01-01

Improving the charge carrier mobility of solution-processable organic semiconductors is critical for the development of advanced organic thin-film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small-molecules, polymers, and small-molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C 6 F 5 ) 3 in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C 6 F 5 ) 3 is shown to have a remarkable impact are the blends of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF-TESADT:PTAA) and 2,7-dioctyl[1]-benzothieno[3,2-b][1]benzothiophene:poly(indacenodithiophene-co-benzothiadiazole) (C8-BTBT:C16-IDTBT), for which hole mobilities of 8 and 11 cm 2 V -1 s -1 , respectively, are obtained. Doping of the 6,13-bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C 6 F 5 ) 3 is also shown to increase the maximum hole mobility to 3.7 cm 2 V -1 s -1 . Analysis of the single and multicomponent materials reveals that B(C 6 F 5 ) 3 plays a dual role, first acting as an efficient p-dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p-doping and dopant-induced long-range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics.

Remarkable Enhancement of the Hole Mobility in Several Organic Small-Molecules, Polymers, and Small-Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p-Dopant B(C6F5)3

KAUST Repository

Panidi, Julianna

2017-10-05

Improving the charge carrier mobility of solution-processable organic semiconductors is critical for the development of advanced organic thin-film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small-molecules, polymers, and small-molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C6F5)(3) in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C6F5)(3) is shown to have a remarkable impact are the blends of 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF-TESADT:PTAA) and 2,7-dioctyl[1]-benzothieno[3,2-b][1]benzothiophene:poly(indacenodithiophene-co-benzothiadiazole) (C8-BTBT:C16-IDTBT), for which hole mobilities of 8 and 11 cm(2) V-1 s(-1), respectively, are obtained. Doping of the 6,13-bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C6F5)(3) is also shown to increase the maximum hole mobility to 3.7 cm(2) V-1 s(-1). Analysis of the single and multicomponent materials reveals that B(C6F5)(3) plays a dual role, first acting as an efficient p-dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p-doping and dopant-induced long-range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics.

Magnetic field modification of ultracold molecule-molecule collisions

International Nuclear Information System (INIS)

Tscherbul, T V; Suleimanov, Yu V; Aquilanti, V; Krems, R V

2009-01-01

We present an accurate quantum mechanical study of molecule-molecule collisions in the presence of a magnetic field. The work focuses on the analysis of elastic scattering and spin relaxation in collisions of O 2 ( 3 Σ g - ) molecules at cold (∼0.1 K) and ultracold (∼10 -6 K) temperatures. Our calculations show that magnetic spin relaxation in molecule-molecule collisions is extremely efficient except at magnetic fields below 1 mT. The rate constant for spin relaxation at T=0.1 K and a magnetic field of 0.1 T is found to be as large as 6.1x10 -11 cm -3 s -1 . The magnetic field dependence of elastic and inelastic scattering cross sections at ultracold temperatures is dominated by a manifold of Feshbach resonances with the density of ∼100 resonances per Tesla for collisions of molecules in the absolute ground state. This suggests that the scattering length of ultracold molecules in the absolute ground state can be effectively tuned in a very wide range of magnetic fields. Our calculations demonstrate that the number and properties of the magnetic Feshbach resonances are dramatically different for molecules in the absolute ground and excited spin states. The density of Feshbach resonances for molecule-molecule scattering in the low-field-seeking Zeeman state is reduced by a factor of 10.

Hydrothermal syntheses, structural, Raman, and luminescence studies of Cm[M(CN)2]3.3H2O and Pr[M(CN)2]3.3H2O (M=Ag, Au)

International Nuclear Information System (INIS)

Assefa, Zerihun; Haire, Richard G.; Sykora, Richard E.

2008-01-01

We have prepared Cm[Au(CN) 2 ] 3 .3H 2 O and Cm[Ag(CN) 2 ] 3 .3H 2 O as a part of our continuing investigations into the chemistry of the 5f-elements' dicyanometallates. Single crystals of Cm[Au(CN) 2 ] 3 .3H 2 O were obtained from the reaction of CmCl 3 and KAu(CN) 2 under mild hydrothermal conditions. Due to similarities in size, the related praseodymium compounds were also synthesized and characterized for comparison with the actinide systems. The compounds crystallize in the hexagonal space group P6 3 /mcm, where the curium and the transition metals interconnect through cyanide bridging. Crystallographic data (Mo Kα, λ=0.71073 A): Cm[Au(CN) 2 ] 3 .3H 2 O (1), a=6.6614(5) A, c=18.3135(13) A, V=703.77(9), Z=2; Pr[Au(CN) 2 ] 3 .3H 2 O (3), a=6.6662(8) A, c=18.497(3) A, V=711.83(17), Z=2; Pr[Ag(CN) 2 ] 3 .3H 2 O (4), a=6.7186(8) A, c=18.678(2) A, V=730.18(14), Z=2. The Cm 3+ and/or Pr 3+ ions are coordinated to six N-bound CN - groups resulting in a trigonal prismatic arrangement. Three oxygen atoms of coordinated water molecules tricap the trigonal prismatic arrangement providing a coordination number of nine for the f-elements. The curium ions in both compounds exhibit a strong red emission corresponding to the 6 D 7/2 → 8 S 7/2 transition. This transition is observed at 16,780 cm -1 , with shoulders at 17,080 and 16,840 cm -1 for the Ag complex, while the emission is red shifted by ∼100 cm -1 in the corresponding gold complex. The Pr systems also provide well-resolved emissions upon f-f excitation. - Graphical abstract: Coordination polymeric compounds between a trans-plutonium element, curium and transition metal ions, gold(I) and silver(I), were prepared using the hydrothermal synthetic procedure. The curium ion and the transition metals are interconnected through cyanide bridging. The Cm ion has a tricapped trigonal prismatic coordination environment with coordination number of nine. Detail photoluminescence studies of the complexes are also reported

Dipole polarizability of 2 3S1 and 2 1S0 metastable helium measured by the electric deflection time-of-flight method

International Nuclear Information System (INIS)

Crosby, D.A.; Zorn, J.C.

1977-01-01

The static dipole polarizability of helium atoms in the metastable 2 3 S 1 and 2 1 S 0 states has been determined by measuring the deflection of a beam of excited helium atoms that is caused by an inhomogeneous electric field of known properties. The necessary velocity distribution information is obtained from time-of-flight measurements, and a resonance quenching technique made it possible to distinguish the singlet and triplet components of the beam. The results, α(2 3 S 1 ) = (44.6 +- 3) x 10 -24 cm 3 and α(2 1 S 0 ) = (108 +- 13) x 10 -24 cm 3 , agree with the theoretical value that has been used to calibrate earlier polarizability measurements of the alkali metals and the heavier noble gases

Crystal structure of (1S,3R,8R,9R-2,2-dichloro-3,7,7-trimethyl-10-methylenetricyclo[6.4.0.01,3]dodecan-9-ol

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Ahmed Benzalim

2016-08-01

Full Text Available The title compound, C16H24Cl2O, was synthesized by treating (1S,3R,8S,9R,10S-2,2-dichloro-3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.01,3]dodecane with a concentrated solution of hydrobromic acid. It is built up from three fused rings: a cycloheptane ring, a cyclohexyl ring bearing alkene and hydroxy substituents, and a cyclopropane ring bearing two chlorine atoms. The asymmetric unit contains two molecules linked by an O—H...O hydrogen bond. In the crystal, further O—H...O hydrogen bonds build up an R44(8 cyclic tetramer. One of the molecules presents disorder that affects the seven-membered ring. In both molecules, the six-membered rings display a chair conformation, whereas the seven-membered rings display conformations intermediate between boat and twist-boat for the non-disordered molecule and either a chair or boat and twist-boat for the disordered molecule owing to the disorder. The absolute configuration for both molecules is 1S,3R,8R,9R and was deduced from the chemical pathway and further confirmed by the X-ray structural analysis.

Acetylene–ammonia–18-crown-6 (1/2/1

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Tobias Grassl

2012-10-01

Full Text Available The title compound, C2H2·C12H24O6·2NH3, was formed by co-crystallization of 18-crown-6 and acetylene in liquid ammonia. The 18-crown-6 molecule has threefold rotoinversion symmetry. The acteylene molecule lies on the threefold axis and the whole molecule is generated by an inversion center. The two ammonia molecules are also located on the threefold axis and are related by inversion symmetry. In the crystal, the ammonia molecules are located below and above the crown ether plane and are connected by intermolecular N—H...O hydrogen bonds. The acetylene molecules are additionally linked by weak C—H...N interactions into chains that propagate in the direction of the crystallographic c axis. The 18-crown-6 molecule [occupancy ratio 0.830 (4:0.170 (4] is disordered and was refined using a split model.

High Charge-Carrier Mobility of 2.5 cm(2) V(-1) s(-1) from a Water-Borne Colloid of a Polymeric Semiconductor via Smart Surfactant Engineering.

Science.gov (United States)

Cho, Jangwhan; Cheon, Kwang Hee; Ahn, Hyungju; Park, Kwang Hun; Kwon, Soon-Ki; Kim, Yun-Hi; Chung, Dae Sung

2015-10-07

Semiconducting polymer nanoparticles dispersed in water are synthesized by a novel method utilizing non-ionic surfactants. By developing a smart surfactant engineering technique involving a selective post-removal process of surfactants, an unprecedentedly high mobility of 2.51 cm(2) V(-1) s(-1) from a water-borne colloid is demonstrated for the first time. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

(2S,4R-2-[(1R-1-(4-Bromophenyl-2-nitroethyl]-4-ethylcyclohexanone

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Chi-Xiao Zhang

2013-02-01

Full Text Available The crystal structure of the title compound, C16H20BrNO3, contains three chiral centers in the configuration 1R,2S,6R. The cyclohexane ring is in a chair conformation. In the crystal, molecules are linked by weak C—H...O interactions, forming chains along the a-axis direction.

Photoassociation spectroscopy of 87Rb2 (5s1/2+5p1/2)0u+ long-range molecular states: Coupling with the (5s1/2+5p3/2)0u+ series analyzed using the Lu-Fano approach

International Nuclear Information System (INIS)

Jelassi, H.; Viaris de Lesegno, B.; Pruvost, L.

2006-01-01

We report on photoassociation of cold 87 Rb atoms providing the spectroscopy of (5s 1/2 +5p 1/2 )0 u + long-range molecular states, in the energy range of [-12.5, -0.7 cm -1 ] below the dissociation limit. A Lu-Fano approach coupled to the LeRoy-Bernstein formula is used to analyze the data. The Lu-Fano graph exhibits the coupling of the molecular series with the (5s 1/2 +5p 3/2 )0 u + one, which is due to spin effects in the molecule. A two-channel model involving an improved LeRoy-Bernstein formula allows us to characterize the molecular series, to localize (5s 1/2 +5p 3/2 )0 u + levels, to evaluate the coupling, and to predict the energy and width of the first predissociated level of (5s 1/2 +5p 3/2 )0 u + series. An experimental spectrum confirms the prediction

Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolato-κ2O1,N,N′,O1′}cobalt(III dimethylformamide monosolvate

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Yun Wei

2012-04-01

Full Text Available In the title compound, [Co(C18H18N2O4Cl(H2O]·C3H7NO, the CoIII ion is six-coordinated by a tetradentate 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolate ligand, with a chloride ion and an aqua ligand in the apical positions. The compound crystallized as a dimethylformamide (DMF monosolvate. In the crystal, complex molecules are linked via O—Hwater...O hydrogen bonds to form a dimer-like arrangement. These dimers are linked via a C—H...Cl interaction, and the DMF molecule is linked to the complex molecule by C—H...O interactions.

2-Isobutyl-6-(4-methoxyphenylimidazo[2,1-b][1,3,4]thiadiazole

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Hoong-Kun Fun

2011-02-01

Full Text Available In the title compound, C15H17N3OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thiadiazole fused-ring system (r.m.s. deviation = 0.002 Å and the methyoxbenzene ring is 4.52 (6°. In the crystal, molecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C—H...π and π–π interactions [centroid–centroid separations = 3.6053 (8 and 3.7088 (7 Å].

Tuning anisotropy barriers in a family of tetrairon(III) single-molecule magnets with an S = 5 ground state.

Science.gov (United States)

Accorsi, Stefania; Barra, Anne-Laure; Caneschi, Andrea; Chastanet, Guillaume; Cornia, Andrea; Fabretti, Antonio C; Gatteschi, Dante; Mortalo, Cecilia; Olivieri, Emiliano; Parenti, Francesca; Rosa, Patrick; Sessoli, Roberta; Sorace, Lorenzo; Wernsdorfer, Wolfgang; Zobbi, Laura

2006-04-12

Tetrairon(III) Single-Molecule Magnets (SMMs) with a propeller-like structure exhibit tuneable magnetic anisotropy barriers in both height and shape. The clusters [Fe4(L1)2(dpm)6] (1), [Fe4(L2)2(dpm)6] (2), [Fe4(L3)2(dpm)6].Et2O (3.Et2O), and [Fe4(OEt)3(L4)(dpm)6] (4) have been prepared by reaction of [Fe4(OMe)6(dpm)6] (5) with tripodal ligands R-C(CH2OH)3 (H3L1, R = Me; H3L2, R = CH2Br; H3L3, R = Ph; H3L4, R = tBu; Hdpm = dipivaloylmethane). The iron(III) ions exhibit a centered-triangular topology and are linked by six alkoxo bridges, which propagate antiferromagnetic interactions resulting in an S = 5 ground spin state. Single crystals of 4 reproducibly contain at least two geometric isomers. From high-frequency EPR studies, the axial zero-field splitting parameter (D) is invariably negative, as found in 5 (D = -0.21 cm(-1)) and amounts to -0.445 cm(-1) in 1, -0.432 cm(-1) in 2, -0.42 cm(-1) in 3.Et2O, and -0.27 cm(-1) in 4 (dominant isomer). The anisotropy barrier Ueff determined by AC magnetic susceptibility measurements is Ueff/kB = 17.0 K in 1, 16.6 K in 2, 15.6 K in 3.Et2O, 5.95 K in 4, and 3.5 K in 5. Both |D| and U(eff) are found to increase with increasing helical pitch of the Fe(O2Fe)3 core. The fourth-order longitudinal anisotropy parameter B4(0), which affects the shape of the anisotropy barrier, concomitantly changes from positive in 1 ("compressed parabola") to negative in 5 ("stretched parabola"). With the aid of spin Hamiltonian calculations the observed trends have been attributed to fine modulation of single-ion anisotropies induced by a change of helical pitch.

N-(1-Acryloyl-2,2,6,6-tetramethylpiperidin-4-ylacrylamide

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Shailesh K. Goswami

2011-11-01

Full Text Available The title compound, C15H24N2O2, crystallizes with two unique molecules, (I and (II, in the asymmetric unit, differing in the orientation of the acryloyl units with respect to the piperidine rings. The acrylamide units are essentially planar in both molecules (r.m.s. deviations = 0.042 and 0.024 Å, respectively, as are the C3N chains of the acryloyl units. The carbonyl O atoms of the acryloyl systems lie significantly out of these planes, viz. by −0.171 (9 Å for molecule (I and by 0.33 (1 Å for molecule (II. The acrylamide and acryloyl planes are inclined at 68.7 (4° and 59.8 (3° in the two molecules. The piperidine rings each adopt twist boat conformations. In the crystal, strong N—H...O hydrogen bonds link the molecules into zigzag C(4 chains along b. Additional C—H...O contacts result in the formation of stacks along a.

Adsorption studies of alcohol molecules on monolayer MoS_2 nanosheet—A first-principles insights

International Nuclear Information System (INIS)

Nagarajan, V.; Chandiramouli, R.

2017-01-01

Highlights: • The adsorption of methanol, ethanol & 1-propanol on MoS_2 nanosheet are studied. • The PDOS & band structure confirms adsorption of alcohol vapors on MoS_2 nanosheet. • The adsorption of 1-propanol vapor on MoS_2 nanosheet is more favorable. • The alcohol molecules adsorption on MoS_2 nanosheet is explored in atomistic level. - Abstract: The electronic and adsorption properties of three different alcohol molecules namely methanol, ethanol and 1-propanol vapors on MoS_2 nanosheet is investigated using DFT method. The structural stability of MoS_2 nanosheet is ascertained with formation energy. The adsorption properties of alcohol molecules on MoS_2 base material is discussed in terms of average energy gap variation, Mulliken charge transfer, energy band gap and adsorption energy. The prominent adsorption sites of methanol, ethanol and 1-propanol vapors on MoS_2 nanosheet are studied in atomistic level. The projected density of states (PDOS) spectrum gives the clear insights on the electronic properties of MoS_2 nanosheet. The PDOS and energy band structure confirmed the adsorption of alcohol vapors on MoS_2 nanosheet. The variation in the band structure and PDOS is noticed upon adsorption of methanol, ethanol and 1-propanol molecules on MoS_2 nanosheet. The PDOS spectrum also reveals the variation in peak maxima owing to transfer of electron between alcohol molecules and MoS_2 base material. The adsorption of 1-propanol vapor on MoS_2 nanosheet is observed to be more favorable than other alcohol molecules. The findings confirm that monolayer MoS_2 nanosheet can be used to detect the presence of alcohol vapors in the environment.

Vibrational spectra of Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·nH2O (n = 4, 6) with a crystal structure determination of the Tutton salt Cs2Cu(SeO4)2·6H2O

Science.gov (United States)

Wildner, M.; Marinova, D.; Stoilova, D.

2016-02-01

The solubility in the three-component systems Cs2SO4-CuSO4-H2O and Cs2SeO4-CuSeO4-H2O have been studied at 25 °C. The experimental results show that double salts, Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·4H2O, crystallize from the ternary solutions within large concentration ranges. Crystals of Cs2Cu(SeO4)2·6H2O were synthesized at somewhat lower temperatures (7-8 °C). The thermal dehydration of the title compounds was studied by TG, DTA and DSC methods and the respective dehydration schemes are proposed. The calculated enthalpies of dehydration (ΔHdeh) have values of: 434.2 kJ mol-1 (Cs2Cu(SeO4)2·6H2O), 280.9 kJ mol-1 (Cs2Cu(SeO4)2·4H2O), and 420.2 kJ mol-1 (the phase transition of Cs2Cu(SO4)2·6H2O into Cs2Cu(SO4)2·H2O). The crystal structure of Cs2Cu(SeO4)2ṡ6H2O was determined from single crystal X-ray diffraction data. It belongs to the group of Tutton salts, crystallizing isotypic to the respective sulfate in a monoclinic structure which is characterized by isolated Cu(H2O)6 octahedra and SeO4 tetrahedra, interlinked by hydrogen bonds and [9]-coordinated Cs+ cations. Infrared spectra of the cesium copper compounds are presented and discussed with respect to both the normal modes of the tetrahedral ions and the water molecules. The analysis of the infrared spectra of the double compounds reveals that the distortion of the selenate tetrahedra in Cs2Cu(SeO4)2·4H2O is stronger than those in Cs2Cu(SeO4)2·6H2O in agreement with the structural data. Matrix-infrared spectroscopy was applied to confirm this claim - Δν3 for SO4 2 - ions matrix-isolated in Cs2Cu(SeO4)2·6H2O has a value of 35 cm-1 and that of the same ions included in Cs2Cu(SeO4)2·4H2O - 84 cm-1. This spectroscopic finding is due to the formation of strong covalent bands Cu-OSO3 on one hand, and on the other to the stronger deformation of the host SeO4 2 - tetrahedra in Cs2Cu(SeO4)2·4H2O as compared to those in Cs2Cu(SeO4)2·6H2O. The strength of the hydrogen bonds as deduced from the

(E-4-Hydroxy-6-methyl-3-[1-(2-phenylhydrazinylideneethyl]-2H-pyran-2-one

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Samra Rahmouni

2016-05-01

Full Text Available The title compound, C14H14N2O3, crystallized with three crystallographically independent molecules (A, B and C in the asymmetric unit. The three molecules each have an E conformation about the C=N bond but differ in the orientation of the phenyl and pyran rings. The dihedral angles between the phenyl and pyran ring planes are 14.30 (1, 28.38 (1 and 25.58 (1° in molecules A, B and C, respectively. There is an intramolecular O—H...N hydrogen bond in each molecule with an S(6 ring motif. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds, forming layers parallel to (001, enclosing R22(8 and R33(21 ring motifs. The layers are linked via C—H...π interactions, forming bilayers, which are joined by a further C—H...π interaction, forming a three-dimensional structure.

Characterization of cucurbita maxima phloem serpin-1 (CmPS-1). A developmentally regulated elastase inhibitor.

Science.gov (United States)

Yoo, B C; Aoki, K; Xiang, Y; Campbell, L R; Hull, R J; Xoconostle-Cázares, B; Monzer, J; Lee, J Y; Ullman, D E; Lucas, W J

2000-11-10

We report on the molecular, biochemical, and functional characterization of Cucurbita maxima phloem serpin-1 (CmPS-1), a novel 42-kDa serine proteinase inhibitor that is developmentally regulated and has anti-elastase properties. CmPS-1 was purified to near homogeneity from C. maxima (pumpkin) phloem exudate and, based on microsequence analysis, the cDNA encoding CmPS-1 was cloned. The association rate constant (k(a)) of phloem-purified and recombinant His(6)-tagged CmPS-1 for elastase was 3.5 +/- 1.6 x 10(5) and 2.7 +/- 0.4 x 10(5) m(-)(1) s(-)(1), respectively. The fraction of complex-forming CmPS-1, X(inh), was estimated at 79%. CmPS-1 displayed no detectable inhibitory properties against chymotrypsin, trypsin, or thrombin. The elastase cleavage sites within the reactive center loop of CmPS-1 were determined to be Val(347)-Gly(348) and Val(350)-Ser(351) with a 3:2 molar ratio. In vivo feeding assays conducted with the piercing-sucking aphid, Myzus persicae, established a close correlation between the developmentally regulated increase in CmPS-1 within the phloem sap and the reduced ability of these insects to survive and reproduce on C. maxima. However, in vitro feeding experiments, using purified phloem CmPS-1, failed to demonstrate a direct effect on aphid survival. Likely roles of this novel phloem serpin in defense against insects/pathogens are discussed.

(2aR*,5S*,6aS*,8aS*,E-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1H-pentaleno[1,6-bc]oxepine-4-carboxylate

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Goverdhan Mehta

2012-12-01

Full Text Available The title compound, C17H24O5, featuring a 2-carbethoxy-3-oxepanone unit in its intramolecularly O—H...O hydrogen-bonded enol form, was obtained via [(CF3CO22Rh]2-catalysed intramolecular O—H bond insertion in the α-diazo-ω-hydroxy-β-ketoester, ethyl 4-[(1S,3aS,6R,6aS-6-hydroxy-2,2,3a-trimethyl-3-oxo-octahydropentalen-1-yl]-2-diazo-3-oxobutanoate. The seven-membered oxacyclic ring, thus constructed on a cis-fused diquinane platform, was found to adopt a distorted boat–sofa conformation.

Intercalation of organic molecules into SnS2 single crystals

International Nuclear Information System (INIS)

Toh, M.L.; Tan, K.J.; Wei, F.X.; Zhang, K.K.; Jiang, H.; Kloc, C.

2013-01-01

SnS 2 is a layered semiconductor with a van der Waals gap separating the covalently bonded layers. In this study, post-synthesis intercalation of donor organic amine molecules, such as ethylenediamine (en), into tin disulfide and secondary intercalation of p-phenylenediamine (PPD) and 1, 5-naphthalenediamine (NDA) into SnS 2e n have been verified with X-ray diffraction. PPD and NDA did not intercalate directly even during prolonged annealing but replaced en readily if en was already present in the van der Waals gap. The c-lattice dilation is proportional to the intercalant size. Unit cell lattices of intercalated products were determined from the positions of the X-ray diffraction peaks. Optical images taken during the intercalation showed that intercalation progressed from the periphery towards the interior of the crystal. TEM diffraction patterns in the [0 0 1] direction of SnS 2 after intercalation revealed defects and stacking mismatches among the SnS 2 layers caused by the intercalation. UV–Vis absorption studies showed a red shift in the band edge of the SnS 2 material after intercalation. The band edge was 2.2 eV for pristine SnS 2 ; after intercalation with en or PPD, the absorbance spectra band edges shifted to approximately 0.7 eV or 0.5 eV, respectively. - Graphical Abstract: SnS 2 single crystals were intercalated with organic amine molecules such as ethylenediamine, phenylenediamine and naphthalenediamine. Absorption studies showed red shift of band edge after intercalation, which was consistent with optical observations. X-ray diffraction indicated lattice dilation in the c-lattice of SnS 2 after intercalation. Highlights: ► Organic molecules intercalated inhomogenously between covalently bonded SnS 2 layers. ► Ethylenediamine (en) intercalate directly into SnS 2 . ► Phenylenediamine (PPD) and naphthalenediamine (NDA) can be intercalated into SnS 2 secondary. ► In a secondary intercalation the bonds between layers are weakened by direct

The multielectron character of the S 2p → 4e{sub g} shape resonance in the SF{sub 6} molecule studied via detection of soft X-ray emission and neutral high-Rydberg fragments

Energy Technology Data Exchange (ETDEWEB)

Kivimäki, A., E-mail: kivimaki@iom.cnr.it [CNR—Istituto Officina dei Materiali (IOM), Laboratorio TASC, 34149 Trieste (Italy); Coreno, M. [CNR—Istituto di Struttura della Materia (ISM), Basovizza Area Science Park, 34149 Trieste (Italy); Miotti, P.; Frassetto, F.; Poletto, L. [CNR—Istituto di Fotonica e Nanotecnologie (IFN), via Trasea 7, 35131 Padova (Italy); Stråhlman, C. [MAX IV Laboratory, Lund University, P.O. Box 118, 22100 Lund (Sweden); Simone, M. de [CNR—Istituto Officina dei Materiali (IOM), Laboratorio TASC, 34149 Trieste (Italy); Richter, R. [Elettra-Sincrotrone Trieste, Area Science Park Basovizza, 34149 Trieste (Italy)

2016-05-15

Highlights: • The soft X-ray emission spectrum of SF{sub 6} changes at the S 2p → 4e{sub g} shape resonance. • The emission band around 172 eV indicates the population of the 6a{sub 1g} orbital. • Shake-up processes accompanying S 2p ionization can explain the new emissions. • Field ionization of neutral high Rydberg (HR) fragments reveals F and S atoms. • The yield of neutral HR fragments increases at the S 2p → 4e{sub g} shape resonance. - Abstract: We have studied the nature of the S 2p → 4e{sub g} shape resonance in the SF{sub 6} molecule by performing two different experiments. Soft X-ray emission spectra measured at the 4e{sub g} shape resonance reveal features that do not originate from the S 2p{sup −1} states. One of the features can be assigned to the 6a{sub 1g} → S 2p transition. The 6a{sub 1g} orbital, which is empty in the molecular ground state, can be populated either in core–valence double excitations or in S 2p shake-up transitions. Both these channels are considered. We have also studied the fragmentation of SF{sub 6} molecule after the decay of the S 2p core-hole states by observing neutral fragments in high-Rydberg states, where an electron occupies an orbital with n ≥ 20 (n is the principal quantum number). Such neutral fragments become, in relative terms, more abundant at the S 2p → 4e{sub g} shape resonance with respect to the S 2p → 2t{sub 2g} shape resonance, which is a pure one-electron phenomenon.

Choice of Surgical Procedure for Patients With Non-Small-Cell Lung Cancer ≤ 1 cm or > 1 to 2 cm Among Lobectomy, Segmentectomy, and Wedge Resection

DEFF Research Database (Denmark)

Dai, Chenyang; Shen, Jianfei; Ren, Yijiu

2016-01-01

PURPOSE: According to the lung cancer staging project, T1a (≤ 2 cm) non-small-cell lung cancer (NSCLC) should be additionally classified into ≤ 1 cm and > 1 to 2 cm groups. This study aimed to investigate the surgical procedure for NSCLC ≤ 1 cm and > 1 to 2 cm. METHODS: We identified 15...... multiple prognostic factors. RESULTS: OS and LCSS favored lobectomy compared with segmentectomy or wedge resection in patients with NSCLC ≤ 1 cm and > 1 to 2 cm. Multivariable analysis showed that segmentectomy and wedge resection were independently associated with poorer OS and LCSS than lobectomy...... for NSCLC ≤ 1 cm and > 1 to 2 cm. With sublobar resection, lower OS and LCSS emerged for NSCLC > 1 to 2 cm after wedge resection, whereas similar survivals were observed for NSCLC ≤ 1 cm. Multivariable analyses showed that wedge resection is an independent risk factor of survival for NSCLC > 1 to 2 cm...

Organic molecules based on dithienyl-2,1,3-benzothiadiazole as new donor materials for solution-processed organic photovoltaic cells

Energy Technology Data Exchange (ETDEWEB)

Wu, Zhonglian; Fan, Benhu; Ouyang, Jianyong [Department of Materials Science and Engineering, National University of Singapore, Singapore 117574 (Singapore); Xue, Feng [Department of Chemistry, National University of Singapore, Singapore 117573 (Singapore); Adachi, Chihaya [Center for Future Chemistry, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan)

2010-12-15

Polymers based on dithienyl-2,1,3-benzothiadiazole (TBT) have received strong attention as the donor materials of polymer photovoltaic cells (PVs), since they can have a low band gap. But soluble small organic molecules based on TBT have been rarely studied. This paper reports the synthesis of two small organic molecules based on TBT and their application as the donor materials of solution-processed bulk heterojunction organic photovoltaic cells (OPVs). These compounds were soluble in common organic solvents, such as chloroform, chlorobenzene and tetrahydrofuran. They have band gaps comparable to poly(3-hexylthiophene) (P3HT) and lower HOMO and LUMO (HOMO: highest occupied molecular orbital, LUMO: lowest unoccupied molecular orbital) levels than P3HT. These molecules and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) were used as the donors and acceptor to fabricate bulk heterojunction OPVs through solution processing. After optimization of the experimental conditions, power conversion efficiency (PCE) of 0.66% was achieved on the solution-processed OPVs under AM 1.5G, 100 mW cm{sup -2} illumination. (author)

Comparative study of electron-impact C(1s) core-excitation processes in C{sub 2} and C{sub 2}N{sub 2} molecules

Energy Technology Data Exchange (ETDEWEB)

Michelin, S.E. [Departamento de Fisica, Universidade Federal de Santa Catarina, 88040-900 Florianopolis, SC (Brazil)], E-mail: fsc1sem@fsc.ufsc.br; Mazon, K.T.; Arretche, F.; Tenfen, W.; Oliveira, H.L.; Falck, A.S.; Scopel, M.A.; Silva, L.S.S. da [Departamento de Fisica, Universidade Federal de Santa Catarina, 88040-900 Florianopolis, SC (Brazil); Fujimoto, M.M. [Departamento de Fisica, Universidade Federal do Parana, 81531-990 Curitiba, PR (Brazil); Iga, I.; Lee, M.-T. [Departamento de Quimica, Universidade Federal de Sao Carlos, 13565-905, Sao Carlos, SP (Brazil)

2009-04-15

Distorted-wave approximation (DWA) is applied to study core-orbital excitations in C{sub 2}and C{sub 2}N{sub 2} molecules by electron impact. More specifically, we report calculated integral cross sections (ICS) for the X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub u}(1s{sigma}{sub u}{yields}1p{pi}{sub g}) and X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub g}(1s{sigma}{sub g}{yields}1p{pi}{sub g}) transitions in the C{sub 2}, and X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub g}(2s{sigma}{sub g}{yields}2p{pi}{sub g}) and X{sup 1}{sigma}{sub g}{sup +}{yields}{sup 1,3}{pi}{sub u}(2s{sigma}{sub u}{yields}2p{pi}{sub g}) transitions in the C{sub 2}N{sub 2} molecules in the 300-800 eV incident energy range. The comparison of the calculated ICS of these targets with the corresponding data for C{sub 2}H{sub 2} presented. Comparison is also made for the theoretical RI(3:1) ratios of these targets which are calculated by dividing the ICS for triplet transitions by the corresponding results for singlet transitions. The similarities and differences of these results, particularly the presence of the shape resonances at near excitation thresholds, are discussed. The influence of the atomic (localized) and molecular (delocalized) characters of the core orbitals on the core-excitation processes is also investigated. In addition, generalized oscillator strengths for the singlet core-orbital transitions are calculated at incident energy of 1290 eV for C{sub 2} and C{sub 2}N{sub 2}. A comparison with the existing theoretical and experimental data for C{sub 2}H{sub 2} is also presented.

Adsorption studies of alcohol molecules on monolayer MoS{sub 2} nanosheet—A first-principles insights

Energy Technology Data Exchange (ETDEWEB)

Nagarajan, V.; Chandiramouli, R., E-mail: rcmoulii@gmail.com

2017-08-15

Highlights: • The adsorption of methanol, ethanol & 1-propanol on MoS{sub 2} nanosheet are studied. • The PDOS & band structure confirms adsorption of alcohol vapors on MoS{sub 2} nanosheet. • The adsorption of 1-propanol vapor on MoS{sub 2} nanosheet is more favorable. • The alcohol molecules adsorption on MoS{sub 2} nanosheet is explored in atomistic level. - Abstract: The electronic and adsorption properties of three different alcohol molecules namely methanol, ethanol and 1-propanol vapors on MoS{sub 2} nanosheet is investigated using DFT method. The structural stability of MoS{sub 2} nanosheet is ascertained with formation energy. The adsorption properties of alcohol molecules on MoS{sub 2} base material is discussed in terms of average energy gap variation, Mulliken charge transfer, energy band gap and adsorption energy. The prominent adsorption sites of methanol, ethanol and 1-propanol vapors on MoS{sub 2} nanosheet are studied in atomistic level. The projected density of states (PDOS) spectrum gives the clear insights on the electronic properties of MoS{sub 2} nanosheet. The PDOS and energy band structure confirmed the adsorption of alcohol vapors on MoS{sub 2} nanosheet. The variation in the band structure and PDOS is noticed upon adsorption of methanol, ethanol and 1-propanol molecules on MoS{sub 2} nanosheet. The PDOS spectrum also reveals the variation in peak maxima owing to transfer of electron between alcohol molecules and MoS{sub 2} base material. The adsorption of 1-propanol vapor on MoS{sub 2} nanosheet is observed to be more favorable than other alcohol molecules. The findings confirm that monolayer MoS{sub 2} nanosheet can be used to detect the presence of alcohol vapors in the environment.

Carma 1 CM Line Survey of Orion-Kl

Science.gov (United States)

Friedel, Douglas; Looney, Leslie; Corby, Joanna F.; Remijan, Anthony

2015-06-01

We have conducted the first 1 cm (27-35 GHz) line survey of the Orion-KL region by an array. With a primary beam of ˜4.5 arcminutes, the survey looks at a region ˜166,000 AU (0.56 pc) across. The data have a resolution of ˜6 arcseconds on the sky and 97.6 kHz(1.07-0.84 km/s) in frequency. This region of frequency space is much less crowded than at 3mm or 1mm frequencies and contains the fundamental transitions of several complex molecular species, allowing us to probe the largest extent of the molecular emission. We present the initial results, and comparison to 3mm results, from several species including, dimethyl ether [(CH_3)_2O], ethyl cyanide [C_2H_5CN], acetone [(CH_3)_2CO], SO, and SO_2.

Vascular Cell Adhesion Molecule 1, Intercellular Adhesion Molecule 1, and Cluster of Differentiation 146 Levels in Patients with Type 2 Diabetes with Complications.

Science.gov (United States)

Hocaoglu-Emre, F Sinem; Saribal, Devrim; Yenmis, Guven; Guvenen, Guvenc

2017-03-01

Type 2 diabetes mellitus (T2DM) is a multisystemic, chronic disease accompanied by microvascular complications involving various complicated mechanisms. Intercellular adhesion molecule 1 (ICAM-1), vascular cell adhesion molecule 1 (VCAM-1), and cluster of differentiation-146 (CD146) are mainly expressed by endothelial cells, and facilitate the adhesion and transmigration of immune cells, leading to inflammation. In the present study, we evaluated the levels of soluble adhesion molecules in patients with microvascular complications of T2DM. Serum and whole blood samples were collected from 58 T2DM patients with microvascular complications and 20 age-matched healthy subjects. Levels of soluble ICAM-1 (sICAM-1) and soluble VCAM-1 (sVCAM-1) were assessed using enzyme-linked immunosorbent assay, while flow cytometry was used to determine CD146 levels. Serum sICAM-1 levels were lower in T2DM patients with microvascular complications than in healthy controls (Pmolecule levels were not correlated with the complication type. In the study group, most of the patients were on insulin therapy (76%), and 95% of them were receiving angiotensin-converting enzyme (ACE)-inhibitor agents. Insulin and ACE-inhibitors have been shown to decrease soluble adhesion molecule levels via various mechanisms, so we suggest that the decreased or unchanged levels of soluble forms of cellular adhesion molecules in our study group may have resulted from insulin and ACE-inhibitor therapy, as well as tissue-localized inflammation in patients with T2DM. Copyright © 2017 Korean Endocrine Society

Temperature dependence of third order ion molecule reactions. The reaction H+3 + 2H2 = H+5 + H2

International Nuclear Information System (INIS)

Hiraoka, K.; Kebarle, P.

1975-01-01

The rate constants k 1 for Reaction (1): H + 3 +2H 2 = H + 5 +H 2 were measured in the temperature range 100--300 degreeK. The temperature dependence of k 1 has the form k 1 proportionalT - /subn/, where n=2.3. Pierce and Porter have reported a much stronger negative temperature dependence with n=4.6. The difference arises from a determination of k 1 at 300 degreeK obtained by Arifov and used by Porter. The present k 1 (300 degreeK) =9times10 -30 (cm 6 molecules -2 center-dotsec -1 ). This is more than an order of magnitude larger than the Arifov value. The temperature dependence of third body dependent association reactions like (1) is examined on the basis of the energy transfer theory and the recently proposed trimolecular complex transition state theory by Meot-Ner, Solomon, Field, and Gershinowitz. The temperature dependence of the rate constant for the reverse reaction (-1) is obtained from k 1 and the previously determined temperature dependence of the equilibria (1). k/sub -//sub 1/ gives a good straight line Arrhenius plot leading to k/sub -//sub 1/ =8.7times10 -6 exp(-8.4/RT) cm 3 molecules -1 center-dotsec -1 . The activation energy is in kcal/mole. The preexponential factor is much larger than the rate constant for Langevin collisions. This is typical for pyrolysis of ions involving second order activation

The [Fe(III)[Fe(III)(L1)2]3] star-type single-molecule magnet.

Science.gov (United States)

Saalfrank, Rolf W; Scheurer, Andreas; Bernt, Ingo; Heinemann, Frank W; Postnikov, Andrei V; Schünemann, Volker; Trautwein, Alfred X; Alam, Mohammad S; Rupp, Holger; Müller, Paul

2006-06-21

Star-shaped complex [Fe(III)[Fe(III)(L1)2]3] (3) was synthesized starting from N-methyldiethanolamine H2L1 (1) and ferric chloride in the presence of sodium hydride. For 3, two different high-spin iron(III) ion sites were confirmed by Mössbauer spectroscopy at 77 K. Single-crystal X-ray structure determination revealed that 3 crystallizes with four molecules of chloroform, but, with only three molecules of dichloromethane. The unit cell of 3.4CHCl3 contains the enantiomers (delta)-[(S,S)(R,R)(R,R)] and (lambda)-[(R,R)(S,S)(S,S)], whereas in case of 3.3CH2Cl2 four independent molecules, forming pairs of the enantiomers [lambda-(R,R)(R,R)(R,R)]-3 and [lambda-(S,S)(S,S)(S,S)]-3, were observed in the unit cell. According to SQUID measurements, the antiferromagnetic intramolecular coupling of the iron(III) ions in 3 results in a S = 10/2 ground state multiplet. The anisotropy is of the easy-axis type. EPR measurements enabled an accurate determination of the ligand-field splitting parameters. The ferric star 3 is a single-molecule magnet (SMM) and shows hysteretic magnetization characteristics below a blocking temperature of about 1.2 K. However, weak intermolecular couplings, mediated in a chainlike fashion via solvent molecules, have a strong influence on the magnetic properties. Scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) were used to determine the structural and electronic properties of star-type tetranuclear iron(III) complex 3. The molecules were deposited onto highly ordered pyrolytic graphite (HOPG). Small, regular molecule clusters, two-dimensional monolayers as well as separated single molecules were observed. In our STS measurements we found a rather large contrast at the expected locations of the metal centers of the molecules. This direct addressing of the metal centers was confirmed by DFT calculations.

6-Bromo-2-(1,4-dibromo-4-methylcyclohexyl-6-methylheptan-4-one

Directory of Open Access Journals (Sweden)

Ahmed Benharref

2017-11-01

Full Text Available The title compound, C15H25Br3O, was synthesized in one step from a mixture of α-atlantone [2-methyl-6-(4-methylcyclohex-3-en-1-ylhepta-2,5-dien-4-one] and γ-atlantone [2-methyl-6-(4-methylcyclohex-3-en-1-ylidenehept-2-en-4-one], which were isolated from an essential oil of the Atlas cedar (Cedrus Atlantica. The molecule is built up from the bromo ethyl cyclohexane ring, which has a substituent bromomethylhexanone group. The cyclohexane ring adopts a chair conformation. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming zigzag chains parallel to [100].

New naphtho[1,2-b:5,6-b‧]difuran based two-dimensional conjugated small molecules for photovoltaic application

Science.gov (United States)

Peng, Hongjian; Luan, Xiangfeng; Qiu, Lixia; Li, Hang; Liu, Ye; Zou, Yingping

2017-10-01

Two new A-D-A small molecules with alkoxyphenyl and alkylthiophenyl-substituted naphtho[1,2-b:5,6-b‧]difuran (NDF) as the central building block named NDFPO-DPP and NDFPS-DPP were synthesized and firstly used as donor materials in organic solar cells (OSCs). The effects of the alkoxyphenyl and alkylthiophenyl side chains on the NDF unit have been investigated. With a single atom variation from O to S, NDFPS-DPP exhibited lower HOMO energy levels than its counterpart NDFPO-DPP, which resulted in enhanced Voc. The device based on NDFPO-DPP with thermal annealing exhibited a better PCE of 3.10% due to the higher and more balanced hole and electron mobilities. The investigations show that NDF could be a promising building block in OSCs via rational molecular structure design and device optimizations.

Inhibition of TNFα-induced adhesion molecule expression by (Z)-(S)-9-octadecenamide, N-(2-hydroxyethyl,1-methyl).

Science.gov (United States)

Chen, Caixia; Jin, Xin; Meng, Xianglan; Zheng, Chengwei; Shen, Yanhui; Wang, Yiqing

2011-06-25

Inflammation is a primary event in atherogenesis. Oleoylethanolamide (OEA), a naturally occurring fatty-acid ethanolamide, lowers lipid levels in liver and blood through activation of the nuclear receptor, peroxisome proliferator-activated receptor-alpha (PPARα). We designed and synthesized (Z)-(S)-9-octadecenamide, N-(2-hydroxyethyl, 1-methyl) (OPA), an OEA analog. The present study investigated the effect of OPA on the expression of adhesion molecules in human umbilical vein endothelial cells (HUVEC). OPA inhibited expression of vascular cell adhesion molecule-1 (VCAM-1) and intercellular adhesion molecule-1 (ICAM-1) stimulated by Tumor Necrosis Factor-α (TNF-α) via activation of PPARα. This inhibition of VCAM-1 and ICAM-1 expression decreased adhesion of monocyte-like cells to stimulated endothelial cells. These results demonstrate that OPA may have anti-inflammatory properties. Our results thus provide new insights into possible future therapeutic approaches to the treatment of atherosclerosis. Copyright © 2011 Elsevier B.V. All rights reserved.

Rate constant and thermochemistry for K + O2 + N2 = KO2 + N2

DEFF Research Database (Denmark)

Sorvajärvi, Tapio; Viljanen, Jan; Toivonen, Juha

2015-01-01

in the form of double exponential decays of [K], which yielded both kR1 and the equilibrium constant for KO2 formation. kR1 can be summarized as 1.07 × 10-30(T/1000 K)-0.733 cm6 molecule-2 s-1. Combination with literature values leads to a recommended kR1 of 5.5 × 10-26T-1.55 exp(-10/T) cm6 molecule-2 s-1...... over 250-1320 K, with an error limit of a factor of 1.5. A vant Hoff analysis constrained to fit the computed ΔS298 yields a K-O2 bond dissociation enthalpy of 184.2 ± 4.0 kJ mol-1 at 298 K and ΔfH298(KO2) = -95.2 ± 4.1 kJ mol-1. The corresponding D0 is 181.5 ± 4.0 kJ mol-1. This value compares well...

Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate

Directory of Open Access Journals (Sweden)

Badiadka Narayana

2012-08-01

Full Text Available The crystal and molecular structures of the title compounds, ethyl 4-(4-hydroxyphenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate (I and ethyl 4-(3-bromophenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate (II, are reported and confirmed by single crystal X-ray diffraction data. Compound (I, C26H24O5, crystallizes from a methanol solution in the monoclinic C2/c space group with eight molecules in the unit cell. The unit cell parameters are: a = 25.4114(5 Å, b = 8.47440(10 Å, c = 20.6921(4 Å, β = 108.328(2° and V = 4229.92(13 Å3. Disorder is observed throughout the entire molecule with an occupancy ratio 0.690(2:0.310(2. Compound (II, C26H23O4Br, crystallizes from an ethyl acetate solution in the monoclinic P21/c spacegroup with four molecules in the unit cell. The unit cell parameters are a = 17.8991(9 Å, b = 11.4369(6 Å, c = 10.8507(5 Å, β = 92.428(4° and V = 2219.25(19 Å3. Disorder is observed in the cyclohexenone ring and the carboxylate group with an occupancy ratio 0.830(6:0.170(6. Weak O–H...O (I or C–H...O (II intermolecular interactions are observed which influence crystal packing stability. These chalcone derivative types of molecules are important in their ability to act as activated unsaturated systems in conjugated addition reactions of carbanions in the presence of basic catalysts which exhibit a multitude of biological activities.

Observing single molecule chemical reactions on metal nanoparticles.

Energy Technology Data Exchange (ETDEWEB)

Emory, S. R. (Steven R.); Ambrose, W. Patrick; Goodwin, P. M. (Peter M); Keller, Richard A.

2001-01-01

We report the study of the photodecomposition of single Rhodamine 6G (R6G) dye molecules adsorbed on silver nanoparticles. The nanoparticles were immobilized and spatially isolated on polylysine-derivatized glass coverslips, and confocal laser microspectroscopy was used to obtain surface-enhanced Raman scattering (SERS) spectra from individual R6G molecules. The photodecomposition of these molecules was observed with 150-ms temporal resolution. The photoproduct was identified as graphitic carbon based on the appearance of broad SERS vibrational bands at 1592 cm{sup -1} and 1340 cm{sup -1} observed in both bulk and averaged single-molecule photoproduct spectra. In contrast, when observed at the single-molecule level, the photoproduct yielded sharp SERS spectra. The inhomogeneous broadening of the bulk SERS spectra is due to a variety of photoproducts in different surface orientations and is a characteristic of ensemble-averaged measurements of disordered systems. These single-molecule studies indicate a photodecomposition pathway by which the R6G molecule desorbs from the metal surface, an excited-state photoreaction occurs, and the R6G photoproduct(s) readsorbs to the surface. A SERS spectrum is obtained when either the intact R6G or the R6G photoproduct(s) are adsorbed on a SERS-active site. This work further illustrates the power of single-molecule spectroscopy (SMS) to reveal unique behaviors of single molecules that are not discernable with bulk measurements.

Different Supramolecular Coordination Polymers of [N,N'-di(pyrazin-2-yl-pyridine-2,6-diamine]Ni(II with Anions and Solvent Molecules as a Result of Hydrogen Bonding

Directory of Open Access Journals (Sweden)

Hsin-Ta Wang

2007-04-01

Full Text Available Ni(II complexes of N,N'–di(pyrazin–2–ylpyridine–2,6–diamine (H2dpzpda with different anions were synthesized and their structures were determined by X-ray diffraction. Hydrogen bonds between the amino groups and anions assembled the mononuclear molecules into different architectures. The perchlorate complex had a 1-D chain structure, whereas switching the anion from perchlorate to nitrate resulted in a corresponding change of the supramolecular structure from 1-D to 3-D. When the nitrate complex packed with the co-crystallized water, a double chain structure was formed through hydrogen bonding. The magnetic studies revealed values of g = 2.14 and D = 3.11 cm-1 for [Ni(H2dpzpda2](ClO42 (1 and g = 2.18 and D = 2.19 cm-1 for [Ni(H2dpzpda2](NO32 (2, respectively.

Oxygen isotope systematics of chondrules in the Murchison CM2 chondrite and implications for the CO-CM relationship

Science.gov (United States)

Chaumard, Noël; Defouilloy, Céline; Kita, Noriko T.

2018-05-01

High-precision oxygen three-isotope measurements of olivine and pyroxene were performed on 29 chondrules in the Murchison CM2 chondrite by secondary ion mass spectrometry (SIMS). The oxygen isotope ratios of analyzed chondrules all plot very close to the primitive chondrule minerals (PCM) line. In each of 24 chondrules, the olivine and/or pyroxene grains analyzed show indistinguishable oxygen isotope ratios. Exceptions are minor occurrences of isotopically distinguished relict olivine grains, which were found in nine chondrules. The isotope homogeneity of these phenocrysts is consistent with a co-magmatic crystallization of olivine and pyroxene from the final chondrule melts and a significant oxygen isotope exchange between the ambient gas and the melts. Homogeneous type I chondrules with Mg#'s of 98.9-99.5 have host chondrule Δ17O values ranging from -6.0‰ to -4.1‰, with one exception (Δ17O: -1.2‰; Mg#: 99.6). Homogeneous chondrules with Mg#'s poor H2O ice (∼0.3-0.4× the CI dust; Δ17O > 0‰) and at dust enrichments of ∼300-2000×. Regarding the Mg# and oxygen isotope ratios, the chondrule populations sampled by CM and CO chondrites are similar and indistinguishable. The similarity of these 16O-rich components in CO and CM chondrites is also supported by the common Fe/Mn ratio of olivine in type II chondrules. Although they accreted similar high-temperature silicates, CO chondrites are anhydrous compared to CM chondrites, suggesting they derived from different parent bodies formed inside and outside the snow line, respectively. If chondrules in CO and CM chondrites formed at the same disk locations but the CM parent body accreted later than the CO parent body, the snow line might have crossed the common chondrule-forming region towards the Sun between the time of the CO and CM parent bodies accretion.

LIF excitation spectra for S 0 → S 1 transition of deuterated anthranilic acid COOD, ND 2 in supersonic-jet expansion

Science.gov (United States)

Kolek, Przemysław; Leśniewski, Sebastian; Andrzejak, Marcin; Góra, Maciej; Cias, Pawel; Weģrzynowicz, Adam; Najbar, Jan

2010-12-01

Laser induced fluorescence (LIF) excitation spectrum for the S 0 → S 1 transition of anthranilic acid molecules deuterated in the substituent groups (COOD, ND 2) was investigated. Analysis of the LIF spectrum allowed for the assignment of the six most prominent fundamental in-plane modes of frequencies up to ca. 850 cm. The experimental results show good correlation with the frequency changes upon deuteration computed with CIS (CI-Singles) and TD-DFT for the S 1 state. Deuteration induced red-shifts of the identified fundamental bands are used for examination of the alternative assignments proposed in earlier studies. Potential energy distributions (PED) and overlaps of the in-plane normal modes with frequencies below 850 cm indicate that the correspondence of the respective vibrations of the deuterated and non-deuterated molecule is very good. A blue-shift of the 00 transition due to the isotopic substitution, is equal to 47 cm. This relatively large value is caused primarily by a significant decrease of the N-H stretching frequency associated with the increase of strength of the intramolecular hydrogen bond upon the electronic excitation. The deuteration shift of the 00 band was interpreted in terms of the differences of the zero point energy (ZPE) between the S 0 and S 1 electronic states, computed with DFT and TD-DFT methods, respectively.

The 5s25p2 - (5s25p5d + 5s5p3 + 5s25p6s + 5s25p7s) transitions in Sb II and 5s25p - (5s5p2 + 5s2nl) transitions in Sb III

International Nuclear Information System (INIS)

Arcimowicz, B.; Joshi, Y.N.; Kaufman, V.

1989-01-01

The spectrum of antimony was photographed in the 575-2300 A region (1A 10 -10 m) using a hollow cathode and a triggered spark source. The analysis of the 5s 2 5p 2 - (5s 2 5p5d + 5s5p 3 + 5s 2 5p6s + 5s 2 5p7s) transitions in Sb II spectrum was revised and interpreted on the basis of multiconfiguration interaction calculations. Accurate wavelength measurements of Sb III lines lead to a revised ground-state 5s 2 5p 2 P interval value of 6574.5 cm -1 . (author). 15 refs., 9 tabs., 1 fig

Ion-molecule reactions in the binary mixture of ethylene oxide and trioxane, 2

International Nuclear Information System (INIS)

Kumakura, Minoru; Arakawa, Kazuo; Sugiura, Toshio.

1978-01-01

The ion-molecule reactions in the binary mixture of ethylene oxide and trioxane have been studied with use of a modified time-of-flight mass spectrometer. As cross-reaction product ions, C 3 H 5 O 2 + , C 3 H 6 O 2 +sup(, and C**3**H**7**O**2**)+sup( were observed under the conditions of long delay times and elevated pressure. It was found that these ions are formed by the dissociation of unstable intermediate-complex resulting from the reaction of ethylene oxide molecular ion with trioxane. It was proposed that the complex is of cyclic structure in which positive charge is delocalized. From the consideration of isotopic distribution of the product ions in ethylene-d**4** oxide-trioxane mixtures, the skeletal structures of the product ions were investigated. The rate constants of the formation reactions of C**3**H**5**O**2**)+sup(, C**3**H**6**O**2**)+sup(, and C**3**H**7**O**2**)+sup( in ethylene oxide-trioxane mixtures were found to be 2.20 x 10)-10sup(, 2.61 x 10)-10sup(, and 1.74 x 10)-10sup( cm)3sup( molecule)-1sup(s)-1 , respectively. (auth.)

TMRT OBSERVATIONS OF CARBON-CHAIN MOLECULES IN SERPENS SOUTH 1a

Energy Technology Data Exchange (ETDEWEB)

Li, Juan; Shen, Zhi-Qiang; Wang, Junzhi; Chen, Xi; Wu, Ya-Jun; Zhao, Rong-Bing; Wang, Jin-Qing; Zuo, Xiu-Ting; Fan, Qing-Yuan; Hong, Xiao-Yu; Jiang, Dong-Rong; Li, Bin; Liang, Shi-Guang; Ling, Quan-Bao; Liu, Qing-Hui; Qian, Zhi-Han; Zhang, Xiu-Zhong; Zhong, Wei-Ye; Ye, Shu-Hua, E-mail: lijuan@shao.ac.cn [Department of Radio Science and Technology, Shanghai Astronomical Observatory, 80 Nandan RD, Shanghai 200030 (China)

2016-06-20

We report Shanghai Tian Ma Radio Telescope (TMRT) detections of several long carbon-chain molecules in the C and Ku bands, including HC{sub 3}N, HC{sub 5}N, HC{sub 7}N, HC{sub 9}N, C{sub 3}S, C{sub 6}H, and C{sub 8}H toward the starless cloud Serpens South 1a. We detected some transitions (HC{sub 9}N J = 13–12, F = 12–11, and F = 14–13; H{sup 13}CCCN J = 2–1, F = 1–0, and F = 1–1; HC{sup 13}CCN J = 2–1, F = 2–2, F = 1–0, and F = 1–1; HCC{sup 13}CN J = 2–1, F = 1–0, and F = 1–1) and resolved some hyperfine components (HC{sub 5}N J = 6–5, F = 5–4; H{sup 13}CCCN J = 2–1, F = 2–1) for the first time in the interstellar medium. The column densities of these carbon-chain molecules in the range 10{sup 12}–10{sup 13} cm{sup −2} are comparable to two carbon-chain molecule rich sources, TMC-1 and Lupus-1A. The abundance ratios are 1.00:(1.11 ± 0.15):(1.47 ± 0.18) for [H{sup 13}CCCN]:[HC{sup 13}CCN]:[HCC{sup 13}CN]. This result implies that the {sup 13}C isotope is also concentrated in the carbon atom adjacent to the nitrogen atom in HC{sub 3}N in Serpens South 1a, which is similar to TMC-1. The [HC{sub 3}N]/[H{sup 13}CCCN] ratio of 78 ± 9, the [HC{sub 3}N]/[HC{sup 13}CCN] ratio of 70 ± 8, and the [HC{sub 3}N]/[HCC{sup 13}CN] ratio of 53 ± 4 are also comparable to those in TMC-1. Serpens South 1a proves to be a suitable testing ground for understanding carbon-chain chemistry.

1,2-Dichlorohexafluoro-Cyclobutane (1,2-c-C4F6Cl2, R-316c) a Potent Ozone Depleting Substance and Greenhouse Gas: Atmospheric Loss Processes, Lifetimes, and Ozone Depletion and Global Warming Potentials for the (E) and (Z) stereoisomers

Science.gov (United States)

Papadimitriou, Vassileios C.; McGillen, Max R.; Smith, Shona C.; Jubb, Aaron M.; Portmann, Robert W.; Hall, Bradley D.; Fleming, Eric L.; Jackman, Charles H.; Burkholder, James B.

2013-01-01

The atmospheric processing of (E)- and (Z)-1,2-dichlorohexafluorocyclobutane (1,2-c-C4F6Cl2, R-316c) was examined in this work as the ozone depleting (ODP) and global warming (GWP) potentials of this proposed replacement compound are presently unknown. The predominant atmospheric loss processes and infrared absorption spectra of the R-316c isomers were measured to provide a basis to evaluate their atmospheric lifetimes and, thus, ODPs and GWPs. UV absorption spectra were measured between 184.95 to 230 nm at temperatures between 214 and 296 K and a parametrization for use in atmospheric modeling is presented. The Cl atom quantum yield in the 193 nm photolysis of R- 316c was measured to be 1.90 +/- 0.27. Hexafluorocyclobutene (c-C4F6) was determined to be a photolysis co-product with molar yields of 0.7 and 1.0 (+/-10%) for (E)- and (Z)-R-316c, respectively. The 296 K total rate coefficient for the O(1D) + R-316c reaction, i.e., O(1D) loss, was measured to be (1.56 +/- 0.11) × 10(exp -10)cu cm/ molecule/s and the reactive rate coefficient, i.e., R-316c loss, was measured to be (1.36 +/- 0.20) × 10(exp -10)cu cm/molecule/s corresponding to a approx. 88% reactive yield. Rate coefficient upper-limits for the OH and O3 reaction with R-316c were determined to be model to be 74.6 +/- 3 and 114.1 +/-10 years, respectively, where the estimated uncertainties are due solely to the uncertainty in the UV absorption spectra. Stratospheric photolysis is the predominant atmospheric loss process for both isomers with the O(1D) reaction making a minor, approx. 2% for the (E) isomer and 7% for the (Z) isomer, contribution to the total atmospheric loss. Ozone depletion potentials for (E)- and (Z)-R-316c were calculated using the 2-D model to be 0.46 and 0.54, respectively. Infrared absorption spectra for (E)- and (Z)-R-316c were measured at 296 K and used to estimate their radiative efficiencies (REs) and GWPs; 100-year time-horizon GWPs of 4160 and 5400 were obtained for (E)- and (Z

Optical frequency measurements of 6s 2S1/2-6p 2P3/2 transition in a 133Cs atomic beam using a femtosecond laser frequency comb

International Nuclear Information System (INIS)

Gerginov, V.; Tanner, C.E.; Diddams, S.; Bartels, A.; Hollberg, L.

2004-01-01

Optical frequencies of the hyperfine components of the D 2 line in 133 Cs are determined using high-resolution spectroscopy and a femtosecond laser frequency comb. A narrow-linewidth probe laser excites the 6s 2 S 1/2 (F=3,4)→6p 2 P 3/2 (F=2,3,4,5) transition in a highly collimated atomic beam. Fluorescence spectra are taken by scanning the laser frequency over the excited-state hyperfine structure. The laser optical frequency is referenced to a Cs fountain clock via a reference laser and a femtosecond laser frequency comb. A retroreflected laser beam is used to estimate and minimize the Doppler shift due to misalignment between the probe laser and the atomic beam. We achieve an angular resolution on the order of 5x10 -6 rad. The final uncertainties (∼±5 kHz) in the frequencies of the optical transitions are a factor of 20 better than previous results [T. Udem et al., Phys. Rev. A 62, 031801 (2000).]. We find the centroid of the 6s 2 S 1/2 →6p 2 P 3/2 transition to be f D2 =351 725 718.4744(51) MHz

Uranium sandwich targets of 0.1 to 100 mg.cm-2 prepared by electron beam gun evaporation

International Nuclear Information System (INIS)

Folger, H.; Klemm, J.

1978-01-01

Metallic uranium layers of 0.1 to 100 mg.cm -2 between different backings and protecting layers were prepared for bombardments with heavy ions such as argon, krypton, xenon, lead, or uranium at energies of up to 8 MeV/u at the UNILAC of the GSI. An experimental set-up for the preparation of thick and oxygen-free sandwich targets using a 6 kVA electron beam gun was installed in a high vacuum apparatus. Then deposition and evaporation rates for uranium were investigated as a function of the electron beam gun power. It turned out that reproducible evaporation rates of up to 7 mg.s -1 were achieved when uranium pieces of 20 to 40 grams were used. Specific evaporation rates and vapor pressures for different temperatures were calculated. Some of these data are compared to measured values, especially evaporation rates at the evaporation point. The preparation, composition, and usage of uranium sandwich targets is described in detail. It concerns uranium layers of 0.1 to 100 mg.cm -2 deposited onto backings of carbon, titanium, nickel, gold, or glass. Evaporated films of carbon, titanium, nickel, or gold of 0.01 to 0.2 mg.cm -2 are used to protect the uranium layers from oxidation

Intercalation of organic molecules into SnS{sub 2} single crystals

Energy Technology Data Exchange (ETDEWEB)

Toh, M.L.; Tan, K.J.; Wei, F.X.; Zhang, K.K.; Jiang, H. [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Ave., Singapore 639798 (Singapore); Kloc, C., E-mail: ckloc@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Ave., Singapore 639798 (Singapore)

2013-02-15

SnS{sub 2} is a layered semiconductor with a van der Waals gap separating the covalently bonded layers. In this study, post-synthesis intercalation of donor organic amine molecules, such as ethylenediamine (en), into tin disulfide and secondary intercalation of p-phenylenediamine (PPD) and 1, 5-naphthalenediamine (NDA) into SnS{sub 2e}n have been verified with X-ray diffraction. PPD and NDA did not intercalate directly even during prolonged annealing but replaced en readily if en was already present in the van der Waals gap. The c-lattice dilation is proportional to the intercalant size. Unit cell lattices of intercalated products were determined from the positions of the X-ray diffraction peaks. Optical images taken during the intercalation showed that intercalation progressed from the periphery towards the interior of the crystal. TEM diffraction patterns in the [0 0 1] direction of SnS{sub 2} after intercalation revealed defects and stacking mismatches among the SnS{sub 2} layers caused by the intercalation. UV-Vis absorption studies showed a red shift in the band edge of the SnS{sub 2} material after intercalation. The band edge was 2.2 eV for pristine SnS{sub 2}; after intercalation with en or PPD, the absorbance spectra band edges shifted to approximately 0.7 eV or 0.5 eV, respectively. - Graphical Abstract: SnS{sub 2} single crystals were intercalated with organic amine molecules such as ethylenediamine, phenylenediamine and naphthalenediamine. Absorption studies showed red shift of band edge after intercalation, which was consistent with optical observations. X-ray diffraction indicated lattice dilation in the c-lattice of SnS{sub 2} after intercalation. Highlights: Black-Right-Pointing-Pointer Organic molecules intercalated inhomogenously between covalently bonded SnS{sub 2} layers. Black-Right-Pointing-Pointer Ethylenediamine (en) intercalate directly into SnS{sub 2}. Black-Right-Pointing-Pointer Phenylenediamine (PPD) and naphthalenediamine (NDA) can be

Poly[[[diisothiocyanatocobalt(II]-bis[μ-4-tert-butyl-2,6-bis(1,2,4-triazol-1-ylmethylphenol

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available In the title compound, {[Co(NCS2(C16H20N6O2]·2C3H7NO·2H2O}n, each CoII ion located on an inversion center is six-coordinated by four equatorial N atoms from four different 4-tert-butyl-2,6-bis(1,2,4-triazol-1-ylmethylphenol (L ligands, and by two N atoms from two axial thiocyanate anions [Co—N = 2.104 (3–2.144 (3 Å]. The metal centres are connected via the bidentate L ligands into two-dimensional polymeric layers parallel to bc plane. The dimethylformamide and solvent water molecules participate in intermolecular O—H...O and O—H...S hydrogen bonds, which consolidate the crystal packing.

Effects of copper excess and copper deficiency on the structural and electrical properties of bulk Cu{sub x}SnSe{sub 3} with x=1.6–2.2

Energy Technology Data Exchange (ETDEWEB)

Wubet, Walelign; Kuo, Dong-Hau, E-mail: dhkuo@mail.ntust.edu.tw

2015-03-15

Effects of the Cu variation on the morphological, structural, and electrical properties of bulk Cu{sub x}SnSe{sub 3} (CTSe) with x=1.6–2.2 have been investigated. Dense CTSe pellets with grains of 3–4 µm were obtained after sintering at 550 °C. All CTSe pellets showed a dominant p-type behavior. CTSe at x=2.0 with a hole concentration (n{sub p}) of 1.02×10{sup 18} cm{sup −3} and Hall mobility (μ) of 225 cm{sup 2}/V/s had a highest conductivity (σ) of 39 S/cm. CTSe at x=1.6 with n{sub p} of 5.0×10{sup 17} cm{sup −3} and of 11 cm{sup 2}/V/s had a lowest of 0.90 S/cm. The explanation, based upon vacancies and antisite defects, for the changes in electrical property with the Cu content is supported by the data from lattice parameter. The study in bulk properties of CTSe and its defects is helpful for selecting the suitable absorber composition to fabricate thin film solar cells. - Graphical abstract: Cu{sub 2}SnSe{sub 3} is an absorber candidate for solar cells. The Cu stoichiometry on electrical properties, which is important for CIGS and CZTS, is investigated and the Cu-deficiency composition is recommended. - Highlights: • Cu{sub x}SnSe{sub 3} (CTSe) bulks with 1.6≤x≤2.2 were prepared by reactive sintering. • Cu{sub 2}SnSe{sub 3} with n{sub p} of 1.02×10{sup 18} cm{sup −3} and μ of 225 cm{sup 2}/V/s had highest σ of 39 S/cm. • Cu{sub 1.6}SnSe{sub 3} with n{sub p}=5.0×10{sup 17} cm{sup −3} and μ=11 cm{sup 2}/V/s had lowest σ=0.90 S/cm. • Lower n{sub p} at CTSe at x=1.6 is related to the formation of the Sn-to-Cu defect. • The drop in n{sub p} for CTSe at x=2.2 indicates V{sub Sn}{sup 4−} dominates over Cu{sub Sn}{sup 3−} defect.

Toxicological evaluation of the flavour ingredient N-(1-((4-amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yloxy-2-methylpropan-2-yl-2,6-dimethylisonicotinamide (S2218

Directory of Open Access Journals (Sweden)

Donald S. Karanewsky

Full Text Available A toxicological evaluation of N-(1-((4-amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yloxy-2-methylpropan-2-yl-2,6-dimethylisonicotinamide (S2218; CAS 1622458-34-7, a flavour with modifying properties, was completed for the purpose of assessing its safety for use in food and beverage applications. S2218 exhibited minimal oxidative metabolism in vitro, and in rat pharmacokinetic studies, the compound was poorly orally bioavailable and rapidly eliminated. S2218 was not found to be mutagenic in an in vitro bacterial reverse mutation assay, and was found to be neither clastogenic nor aneugenic in an in vitro mammalian cell micronucleus assay. In subchronic oral toxicity studies in male and female rats, the NOAEL was 140 mg/kg bw/day (highest dose tested for S2218 sulfate salt (S8069 when administered as a food ad-mix for 13 consecutive weeks. Furthermore, S2218 sulfate salt demonstrated a lack of maternal toxicity, as well as adverse effects on fetal morphology at the highest dose tested, providing a NOAEL of 1000 mg/kg bw/day for both maternal toxicity and embryo/fetal development when administered orally during gestation to pregnant rats. Keywords: Flavours with modifying properties, S2218, FEMA GRAS, Subchronic toxicological evaluation, Genetic toxicological evaluation, Developmental toxicity evaluation

(4bS,8aS-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl acetate

Directory of Open Access Journals (Sweden)

Radouane Oubabi

2014-03-01

Full Text Available The hemisynthesis of the title compound, C22H32O2, was carried out through direct acetylation reaction of the naturally occurring diterpene totarol [systematic name: (4bS,8aS-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol]. The molecule is built up from three fused six membered rings, one saturated and two unsaturated. The central unsaturated ring has a half-chair conformation, whereas the other unsaturated ring displays a chair conformation. The absolute configuration is deduced from the chemical pathway. The value of the Hooft parameter [−0.10 (6] allowed this absolute configuration to be confirmed.

Superconducting-Magnet-Based Faraday Rotation Spectrometer for Real Time in Situ Measurement of OH Radicals at 106 Molecule/cm3 Level in an Atmospheric Simulation Chamber.

Science.gov (United States)

Zhao, Weixiong; Fang, Bo; Lin, Xiaoxiao; Gai, Yanbo; Zhang, Weijun; Chen, Wenge; Chen, Zhiyou; Zhang, Haifeng; Chen, Weidong

2018-03-20

Atmospheric simulation chambers play vital roles in the validation of chemical mechanisms and act as a bridge between field measurements and modeling. Chambers operating at atmospheric levels of OH radicals (10 6 -10 7 molecule/cm 3 ) can significantly enhance the possibility for investigating the discrepancies between the observation and model predications. However, few chambers can directly detect chamber OH radicals at ambient levels. In this paper, we report on the first combination of a superconducting magnet with midinfrared Faraday rotation spectroscopy (FRS) for real time in situ measurement of the OH concentration in an atmospheric simulation chamber. With the use of a multipass enhanced FRS, a detection limit of 3.2 × 10 6 OH/cm 3 (2σ, 4 s) was achieved with an absorption path length of 108 m. The developed FRS system provided a unique, self-calibrated analytical instrument for in situ direct measurement of chamber OH concentration.

An empirical spectroscopic database for acetylene in the regions of 5850-6341 cm-1 and 7000-9415 cm-1

Science.gov (United States)

Lyulin, O. M.; Campargue, A.

2017-12-01

Six studies have been recently devoted to a systematic analysis of the high-resolution near infrared absorption spectrum of acetylene recorded by Cavity Ring Down spectroscopy (CRDS) in Grenoble and by Fourier-transform spectroscopy (FTS) in Brussels and Hefei. On the basis of these works, in the present contribution, we construct an empirical database for acetylene in the 5850-9415 cm-1 region excluding the 6341-7000 cm-1 interval corresponding to the very strong ν1+ν3 manifold. Our database gathers and extends information included in our CRDS and FTS studies. In particular, the intensities of about 1700 lines measured by CRDS in the 7244-7920 cm-1 region are reported for the first time together with those of several bands of 12C13CH2 present in natural isotopic abundance in the acetylene sample. The Herman-Wallis coefficients of most of the bands are derived from a fit of the measured intensity values. A recommended line list is provided with positions calculated using empirical spectroscopic parameters of the lower and upper energy vibrational levels and intensities calculated using the derived Herman-Wallis coefficients. This approach allows completing the experimental list by adding missing lines and improving poorly determined positions and intensities. As a result the constructed line list includes a total of 11113 transitions belonging to 150 bands of 12C2H2 and 29 bands of 12C13CH2. For comparison the HITRAN database in the same region includes 869 transitions of 14 bands, all belonging to 12C2H2. Our weakest lines have an intensity on the order of 10-29 cm/molecule, about three orders of magnitude smaller than the HITRAN intensity cut off. Line profile parameters are added to the line list which is provided in HITRAN format. The comparison of the acetylene database to the HITRAN2012 line list or to results obtained using the global effective operator approach is discussed in terms of completeness and accuracy.

Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.

Science.gov (United States)

Muthu, S; Ramachandran, G

2014-01-01

The Fourier transform infrared (FT-IR) and FT-Raman of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine (1RNPDA) were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1) respectively. A complete assignment and analysis of the fundamental vibrational modes of the molecule were carried out. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using HF method by employing 6-31G(d,p) basis set and DFT(B3LYP) method by employing 6-31G(d,p) basis set. The vibrational studies were interpreted in terms of Potential Energy Distribution (PED). The complete vibrational frequency assignments were made by Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first order hyper polarizability (β0) of this molecular system and related properties (α, μ, and Δα) are calculated using B3LYP/6-31G(d,p) method based on the finite-field approach. The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 1RNPDA is reported. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using the GIAO method confirms with the experimental values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. UV-vis spectrum of the compound was recorded and electronic properties such as excitation energies, oscillator strength and wavelength were performed by TD-DFT/B3LYP using 6-31G(d,p) basis set. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The observed and calculated wave numbers are formed to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra. Copyright © 2013 Elsevier B.V. All rights reserved.

Tungsten phosphanylarylthiolato complexes [W{PhP(2-SC6H4)2-kappa3S,S',P} 2] and [W{P(2-SC6H4)3-kappa4S,S',S",P}2]: synthesis, structures and redox chemistry.

Science.gov (United States)

Hildebrand, Alexandra; Lönnecke, Peter; Silaghi-Dumitrescu, Luminita; Hey-Hawkins, Evamarie

2008-09-14

PhP(2-SHC6H4)2 (PS2H2) reacts with WCl6 with reduction of tungsten to give the air-sensitive tungsten(IV) complex [W{PhP(2-SC6H4)2-kappa(3)S,S',P}2] (1). 1 is oxidised in air to [WO{PhPO(2-SC6H4)2-kappa(3)S,S',O}{PhP(2-SC6H4)2-kappa(3)S,S',P}] (2). The attempted synthesis of 2 by reaction of 1 with iodosobenzene as oxidising agent was unsuccessful. [W{P(2-SC6H4)3-kappa(4)S,S',S",P}2] (3) was formed in the reaction of P(2-SHC6H4)3 (PS3H3) with WCl6. The W(VI) complex 3 contains two PS3(3-) ligands, each coordinated in a tetradentate fashion resulting in a tungsten coordination number of eight. The reaction of 3 with AgBF4 yields the dinuclear tungsten complex [W2{P(2-SC6H4)3-kappa(4)S,S',S",P}3]BF4 (4). Complexes 1-4 were characterised by spectral methods and X-ray structure determination.

Aquachlorido{6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolato-κ2O1,N,N′,O1′}cobalt(III monohydrate

Directory of Open Access Journals (Sweden)

Jianxin Xing

2009-04-01

Full Text Available The title compound, [Co(C18H18N2O4Cl(H2O]·H2O, contains a distorted octahedral cobalt(III complex with a 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilodimethylidyne]diphenolate ligand, a chloride and an aqua ligand, and also a disordered water solvent molecule (half-occupancy. The CoIII ion is coordinated in an N2O3Cl manner. Weak O—H...O hydrogen bonds may help to stabilize the crystal packing.

Ion and electron swarm studies of relevance to plasma processing: positive ion-molecule and electron-molecule studies of SF6 and derivatives

International Nuclear Information System (INIS)

Atterbury, C.; Kennedy, R.A.; Critchley, A.D.J.; Mayhew, C.A.

2002-01-01

Many sequential and parallel chemical reactions involving charged species occur in a plasma. Data needed to model plasma's chemical and physical environment includes cross-section, rate coefficients, and product ion distribution of electron-molecule and ion-molecule processes. Such reactions are studied by our group away from the complexity of the plasma environment, with experimental techniques that allow us to concentrate on a single process, where usually only one or two species are involved. A molecule commonly used in plasma etching applications is SF 6 1,2 . We have performed a series of positive ion-molecule and electron attachment studies on SF 6 and related molecules, including SeF 6 , TeF 6 (i.e. XF 6 molecules), SF 5 CF 3 and SF 5 Cl (i.e. SF 5 X molecules) 3- (. The studies of ion reactions with and electron attachment to SF 6 and physically similar molecules are of value when seeking to understand the ion and electron chemistry occurring in SF 6 containing plasma. The result of these studies are presented in this poster. Ion-molecule reactions. Rate coefficients and ion product branching ratios have been determined with the Selected Ion Flow Tube (SIFT) at room temperature (300 K) for reactions of SF 5 X with the following twenty-two cations; Ne + , F + , Ar + , N 2 + , N + , CO + , CO 2 + , O + , N 2 O + , O 2 + , SF 4 + , CF 2 + , SF + , SF 2 + , NO 2 + , SF 5 + , NO + , CF + , CF 3 + , SF 3 + , and H 3 O + (listed in order of decreasing recombination energy). SF 2 + , NO 2 + , NO + , SF 3 + , and H 3 O + are found to be unreacted with both SF 5 CF 3 and SF 5 Cl. The majority of the other reactions proceed with rate coefficients that are close to the capture value. Those found to occur at rates significantly less than the capture mechanism value re the reactions of O 2 + , SF + , SF 5 + , and CF 3 + with SF 5 CF 3 , and SF 4 + and SF 5 + with SF 5 Cl. Several distinction processes are observed among the large number of reactions studied, including

A laser frequency comb that enables radial velocity measurements with a precision of 1 cm s(-1).

Science.gov (United States)

Li, Chih-Hao; Benedick, Andrew J; Fendel, Peter; Glenday, Alexander G; Kärtner, Franz X; Phillips, David F; Sasselov, Dimitar; Szentgyorgyi, Andrew; Walsworth, Ronald L

2008-04-03

Searches for extrasolar planets using the periodic Doppler shift of stellar spectral lines have recently achieved a precision of 60 cm s(-1) (ref. 1), which is sufficient to find a 5-Earth-mass planet in a Mercury-like orbit around a Sun-like star. To find a 1-Earth-mass planet in an Earth-like orbit, a precision of approximately 5 cm s(-1) is necessary. The combination of a laser frequency comb with a Fabry-Pérot filtering cavity has been suggested as a promising approach to achieve such Doppler shift resolution via improved spectrograph wavelength calibration, with recent encouraging results. Here we report the fabrication of such a filtered laser comb with up to 40-GHz (approximately 1-A) line spacing, generated from a 1-GHz repetition-rate source, without compromising long-term stability, reproducibility or spectral resolution. This wide-line-spacing comb, or 'astro-comb', is well matched to the resolving power of high-resolution astrophysical spectrographs. The astro-comb should allow a precision as high as 1 cm s(-1) in astronomical radial velocity measurements.

Vibrational relaxation dynamics of SD molecules in As2S3: Observation of an anomalous isotope effect

International Nuclear Information System (INIS)

Engholm, J.R.; Happek, U.; Rella, C.W.

1995-01-01

It is generally assumed that the vibrational relaxation of molecular impurities in crystals and glasses mainly depends on the order of the decay process, with lower order processes leading to more rapid relaxation (a behavior that is known under the term open-quotes gap-lawclose quotes). Here we present measurements that contradict this assumption. Using high intensity psec pulses of the Stanford FEL we measured the relaxation rate of the SD vibrational stretch mode (at a frequency of 1800 cm) by applying a pump-probe technique. We find relaxation rates on the order of 2x10 9 sec -1 , which are a factor of 2 lower than those found for the isotope molecule SH (at a frequency of about 2500 cm - 1 ) in the same host 1 . We recall that the relaxation of the SD vibrational stretch mode is controlled by a lower order process as compared to the SH molecule, which is due to the smaller number of host vibrational quanta to match the energy of the stretch mode; a fact we have confirmed experimentally by temperature dependent relaxation measurements. Thus our remits are in marked contrast to the so-called open-quotes Gap-Lawclose quotes and emphasize the importance of the molecule - host coupling in the relaxation dynamics

The potential of ion mobility spectrometry (IMS) for detection of 2,4,6-trichloroanisole (2,4,6-TCA) in wine.

Science.gov (United States)

Karpas, Zeev; Guamán, Ana V; Calvo, Daniel; Pardo, Antonio; Marco, Santiago

2012-05-15

The off-flavor of "tainted wine" is attributed mainly to the presence of 2,4,6-trichloroanisole (2,4,6-TCA) in the wine. In the present study the atmospheric pressure gas-phase ion chemistry, pertaining to ion mobility spectrometry, of 2,4,6-trichloroanisole was investigated. In positive ion mode the dominant species is a monomer ion with a lower intensity dimer species with reduced mobility values (K(0)) of 1.58 and 1.20 cm(2)V(-1) s(-1), respectively. In negative mode the ion with K(0) =1.64 cm(2)V(-1)s(-1) is ascribed to a trichlorophenoxide species while the ions with K(0) =1.48 and 1.13 cm(2)V(-1)s(-1) are attributed to chloride attachment adducts of a TCA monomer and dimer, respectively. The limit of detection of the system for 2,4,6-TCA dissolved in dichloromethane deposited on a filter paper was 2.1 μg and 1.7 ppm in the gas phase. In ethanol and in wine the limit of detection is higher implying that pre-concentration and pre-separation are required before IMS can be used to monitor the level of TCA in wine. Copyright © 2012 Elsevier B.V. All rights reserved.

Crystal structure of 2-[(3aS,6R-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]thiazol-4(5H-one

Directory of Open Access Journals (Sweden)

Abdellah N'ait Ousidi

2016-03-01

Full Text Available The title compound, C13H19N3OS, is a new thiazolidin-4-one derivative prepared and isolated as the pure (3aS,6R-diastereisomer from (R-thiosemicarbazone pulegone. It crystallized with two independent molecules (A and B in the asymmetric unit. The compound is composed of a hexhydroindazole ring system (viz. a five-membered dihydropyrazole ring fused to a cyclohexyl ring with a thiazole-4-one ring system attached to one of the pyrazole N atoms (at position 2. The overall geometry of the two molecules differs slightly, with the mean planes of the pyrazole and thiazole rings being inclined to one another by 10.4 (1° in molecule A and 0.9 (1° in molecule B. In the crystal, the A and B molecules are linked via C—H...O hydrogen bonds, forming slabs parallel to the ab plane. There are C—H...π interactions present within the layers, and between the layers, so forming a three-dimensional structure.

Interface engineering in high-performance low-voltage organic thin-film transistors based on 2,7-dialkyl-[1]benzothieno[3,2-b][1]benzothiophenes.

Science.gov (United States)

Amin, Atefeh Y; Reuter, Knud; Meyer-Friedrichsen, Timo; Halik, Marcus

2011-12-20

We investigated two different (2,7-dialkyl-[1]benzothieno[3,2-b][1]benzothiophenes; C(n)-BTBT-C(n), where n = 12 or 13) semiconductors in low-voltage operating thin-film transistors. By choosing functional molecules in nanoscaled hybrid dielectric layers, we were able to tune the surface energy and improve device characteristics, such as leakage current and hysteresis. The dipolar nature of the self-assembled molecules led to a shift in the threshold voltage. All devices exhibited high charge carrier mobilities of 0.6-7.0 cm(2) V(-1) s(-1). The thin-film morphology of BTBT was studied by means of atomic force microscopy (AFM), presented a dependency upon the surface energy of the self-assembled monolayer (SAM) hybrid dielectrics but not upon the device performance. The use of C(13)-BTBT-C(13) on hybrid dielectrics of AlO(x) and a F(15)C(18)-phosphonic acid monolayer led to devices with a hole mobility of 1.9 cm(2) V(-1) s(-1) at 3 V, on/off ratio of 10(5), small device-device variation of mobility, and a threshold voltage of only -0.9 V, thus providing excellent characteristics for further integration. © 2011 American Chemical Society

S6K1 and 4E-BP1 are independent regulated and control cellular growth in bladder cancer.

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Roman Nawroth

Full Text Available Aberrant activation and mutation status of proteins in the phosphatidylinositol-3-kinase (PI3K/Akt/mammalian target of rapamycin (mTOR and the mitogen activated protein kinase (MAPK signaling pathways have been linked to tumorigenesis in various tumors including urothelial carcinoma (UC. However, anti-tumor therapy with small molecule inhibitors against mTOR turned out to be less successful than expected. We characterized the molecular mechanism of this pathway in urothelial carcinoma by interfering with different molecular components using small chemical inhibitors and siRNA technology and analyzed effects on the molecular activation status, cell growth, proliferation and apoptosis. In a majority of tested cell lines constitutive activation of the PI3K was observed. Manipulation of mTOR or Akt expression or activity only regulated phosphorylation of S6K1 but not 4E-BP1. Instead, we provide evidence for an alternative mTOR independent but PI3K dependent regulation of 4E-BP1. Only the simultaneous inhibition of both S6K1 and 4E-BP1 suppressed cell growth efficiently. Crosstalk between PI3K and the MAPK signaling pathway is mediated via PI3K and indirect by S6K1 activity. Inhibition of MEK1/2 results in activation of Akt but not mTOR/S6K1 or 4E-BP1. Our data suggest that 4E-BP1 is a potential new target molecule and stratification marker for anti cancer therapy in UC and support the consideration of a multi-targeting approach against PI3K, mTORC1/2 and MAPK.

Patch testing with 2.0% (0.60 mg/cm2) formaldehyde instead of 1.0% (0.30 mg/cm2) detects significantly more contact allerg

DEFF Research Database (Denmark)

Pontén, Ann; Aalto-Korte, Kristiina; Agner, Tove

2013-01-01

.To validate earlier patch test results for comparison of 1% (wt/vol) and 2% (wt/vol) formaldehyde in water, and to investigate co-reactivity with quaternium-15. Materials and methods.In 12 dermatology clinics, 3591 patients were routinely patch tested simultaneously with 2.0% (wt/vol) (0.60 mg/cm(2) ) and 1.......0% (wt/vol) (0.30 mg/cm(2) ) formaldehyde. Micropipettes were used for delivering the exact dosage of the allergen. Results.Significantly more patients reacted to 2.0% formaldehyde than to 1.0% (3.4% versus 1.8%, p

Theoretical investigation of structure and stability of molecules of borohydrides B2H6, AlBH6 and ScBH6

International Nuclear Information System (INIS)

Musaev, D.G.; Zyubin, A.S.; Charkin, O.P.; Bonakkorsi, R.; Tomazi, Ya.

1988-01-01

Geometry of alternative structures of M 3+ BH 6 molecules are optimized on the two-exponent bases; their energies are refined with a fuller basis DEHD taking into account electron correlation within the frames of the MP3 method. The tendencies in the change of relative energies of the structures and their stability to decomposition are analyzed. It is noted that AlBH 6 and ScBH 6 molecules are not rigid to migration of M 3+ H 2 + ''cation'' round BH 4 - anion, as well ScBH 6 molecules are flexible to rotation of H 2 Sc group round the Sc-B axis. The data are compared with the results of previous similar calculations of borohydrides of elements in the first two groups (Li-Cu and Be-Zn)

Vacuum ultraviolet photoabsorption spectroscopy of CH2Cl2 and CD2Cl2 in the energy region 50,000-95,000 cm-1

Science.gov (United States)

Mandal, Anuvab; Singh, Param Jeet; Shastri, Aparna; Jagatap, B. N.

2014-12-01

A consolidated study of the VUV absorption spectra of CH2Cl2 and CD2Cl2 in the 50,000-95,000 cm-1 region using synchrotron radiation is presented. Rydberg series and vibronic analysis are carried out and supported by quantum chemical calculations. The broad absorption band of CH2Cl2 in the region 50,000-60,000 cm-1 is attributed to the valence states 11B2, 11B1 and 11A1. Most of the bands in the 60,000-95,000 cm-1 region are fitted to Rydberg series of ns, np and nd type converging to the first four ionization potentials 11.320, 11.357, 12.152 and 12.271 eV of CH2Cl2 arising from excitation of an electron from one of the four outermost Cl non-bonding orbitals (2b1, 3b2, 1a2 and 4a1). Vertical excited states of CH2Cl2 calculated using TDDFT are correlated with experimentally observed electronic states based on the symmetries of the initial and final MOs involved in a transition. A few Rydberg transitions viz. 2b1→5s, 4p, 5p, 6p; 3b2→4p, 5p; 1a2→4p are accompanied by vibronic features. Observed vibronic bands are assigned mainly to the CCl symmetric stretch (ν3‧) mode with smaller contributions from the CH symmetric stretch (ν1‧), CH2 bend (ν2‧) and CH2 wag (ν8‧) modes. Assignments are corroborated by comparison with the VUV absorption spectrum of the deuterated isotopologue CD2Cl2, reported here for the first time. The high underlying intensities seen in several sub-regions are explained by valence or valence-Rydberg mixed type transitions predicted with high oscillator strengths by the TDDFT calculations.

Hydrogen peroxide mediates Rac1 activation of S6K1

International Nuclear Information System (INIS)

Bae, Gyu-Un; Kim, Yong Kee; Kwon, Hyoung-Keun; Park, Jong Woo; Lee, Eun Kyung; Paek, Se Jin; Choi, Wahn Soo; Jung, In Duk; Lee, Hoi Young; Cho, Eun-Jung; Lee, Hyang Woo; Han, Jeung-Whan

2004-01-01

We previously reported that hydrogen peroxide (H 2 O 2 ) mediates mitogen activation of ribosomal protein S6 kinase 1 (S6K1) which plays an important role in cell proliferation and growth. In this study, we investigated a possible role of H 2 O 2 as a molecular linker in Rac1 activation of S6K1. Overexpression of recombinant catalase in NIH-3T3 cells led to the drastic inhibition of H 2 O 2 production by PDGF, which was accompanied by a decrease in S6K1 activity. Similarly, PDGF activation of S6K1 was significantly inhibited by transient transfection or stable transfection of the cells with a dominant-negative Rac1 (Rac1N17), while overexpression of constitutively active Rac1 (Rac1V12) in the cells led to an increase in basal activity of S6K1. In addition, stable transfection of Rat2 cells with Rac1N17 dramatically attenuated the H 2 O 2 production by PDGF as compared with that in the control cells. In contrast, Rat2 cells stably transfected with Rac1V12 produced high level of H 2 O 2 in the absence of PDGF, comparable to that in the control cells stimulated with PDGF. More importantly, elimination of H 2 O 2 produced in Rat2 cells overexpressing Rac1V12 inhibited the Rac1V12 activation of S6K1, indicating the possible role of H 2 O 2 as a mediator in the activation of S6K1 by Rac1. However, H 2 O 2 could be also produced via other pathway, which is independent of Rac1 or PI3K, because in Rat2 cells stably transfected with Rac1N17, H 2 O 2 could be produced by arsenite, which has been shown to be a stimulator of H 2 O 2 production. Taken together, these results suggest that H 2 O 2 plays a pivotal role as a mediator in Rac1 activation of S6K1

Small nodules (1-2 cm) in liver cirrhosis: Characterization with contrast-enhanced ultrasound

Energy Technology Data Exchange (ETDEWEB)

Jang, Hyun-Jung [Department of Medical Imaging, Toronto General Hospital, University of Toronto, 585 University Avenue, Toronto, Ontario M5G 2N2 (Canada); Kim, Tae Kyoung [Department of Medical Imaging, Toronto General Hospital, University of Toronto, 585 University Avenue, Toronto, Ontario M5G 2N2 (Canada)], E-mail: taekyoung.kim@uhn.on.ca; Wilson, Stephanie R. [Department of Medical Imaging, Toronto General Hospital, University of Toronto, 585 University Avenue, Toronto, Ontario M5G 2N2 (Canada)

2009-12-15

Objective: To determine the diagnostic efficacy of arterial phase contrast-enhanced ultrasound (CEUS) for characterizing small hepatic nodules (1-2 cm) in patients with high-risk for hepatocellular carcinoma (HCC). Materials and methods: Over 12 months, CEUS was performed in 59 patients at high-risk for HCC with small hepatic nodules (1-2 cm; mean, 1.5 cm). Based only on arterial phase (<45 s) vascular intensity and pattern, lesions were prospectively diagnosed as HCC if there was hypervascularity without known features of hemangioma. The diagnosis of HCC was made regardless of the presence or absence of washout. Verification of diagnosis was made by liver transplantation (n = 13), biopsy (n = 12), resection (n = 3) or clinical and imaging follow-up for at least 12 months (n = 31). Results: At of the time of CEUS, the 59 nodules were diagnosed as HCC in 26 and benign lesions in 33, including 20 regenerative/dysplastic nodules (RN/DN), 11 hemangiomas, and 2 focal fat sparing. All 26 nodules with arterial phase hypervascularity without hemangioma-like features were HCC. However, CEUS misdiagnosed HCC as RN/DN in 4 cases with arterial iso- (n = 3) or hypovascularity (n = 1). CEUS correctly diagnosed all 11 hemangiomas. The sensitivity, specificity, and accuracy of CEUS for diagnosing HCC were 86.7, 100, and 93.2%. Conclusions: Arterial phase vascular intensity and pattern of CEUS are highly accurate for the diagnosis of small (1-2 cm) HCC and hemangioma in liver cirrhosis. On CEUS, arterial phase hypervascularity without a hemangioma-pattern alone may be sufficient for diagnosis of small HCC. Infrequent iso/hypovascular HCC may erroneously suggest RN/DN necessitating biopsy or close follow-up.

Pulsed WIP electron gun. Final report: design phase 1 x 70 cm cooled WIP electron gun, 1 December 1978--2 February 1979

International Nuclear Information System (INIS)

Wakalopulos, G.; Gresko, L.

1979-01-01

Presented here are design criteria for a full scale (70 cm) WIP electron gun system capable of long run operation with the following specifications: foil area approx. 70 x 1 cm, electron beam current density approx. 1 A/cm 2 , pulse length 2 , voltage -150 kV, voltage droop < 10%, Rep rate approx. 10 KHz, power approx. 20 kW, run time approx. 30 min, and jitter approx. 10 μs

O2(b1∑+g) relaxation in active medium of oxygen-iodine laser

Science.gov (United States)

Tolstov, G. I.; Zagidullin, M. V.; Khvatov, N. A.; Medvedkov, I. A.; Mikheyev, P. A.

2018-04-01

Rate constants for the removal of O2 b1∑+g by collisions with O2, N2, CO2 and H2O have been determined at temperature 297 K. O2(b1 ∑+g) was excited by pulses from a tunable dye laser, and the deactivation kinetics were followed by observing the temporal behavior of the b1∑+g - X3∑-g fluorescence. The removal rate constants for CO2, N2 and H2O were not strongly dependent on temperature, and could be represented by the expressions kCO2=(1.8+/-0.05)×10-16 kN2=(2.2 +/- 0.2)×10-15, and kH2O=(6.12+/-0.67)×10-12 cm3 molecule-1 s-1. Rate constant for O2(b1∑+ ) removal by O2(X), being orders of magnitude lower, represented by the fitted expression kO2=(3.67 +/- 0.06)×10-17 cm3 molecule-1 s-1. All of the rate constants measured at room temperature were found to be in good agreement with previously reported values.

Vibrational and cascade dissociation of H{sub 2}{sup +} ions by collision with gas molecules; Dissociation vibrationnelle et dissociation en cascade d'ions H{sub 2}{sup +} par collisions avec les molecules d'un gaz

Energy Technology Data Exchange (ETDEWEB)

Verveer, P [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1966-07-01

Protons produced by collisional dissociation of H{sub 2}{sup +} ions have an energy spectrum with a narrow central peak. For a part the protons in this peak are produced by vibrational dissociation and for another part by a cascade of two collisions. For H{sub 2}{sup +} ions of 50 to 150 keV the cross section for vibrational dissociation is about 4.1 10{sup -19} cm{sup 2}/molecule in hydrogen and 1.1 10{sup -18} cm{sup 2}/molecule in argon. (author) [French] Les protons resultant de la dissociation par collisions d'ions H{sub 2}{sup +} dans un gaz ont un spectre d'energie qui presente un pic central tres etroit. Les protons dans ce pic proviennent, pour une part de la dissociation vibrationnelle et pour l'autre part d'une suite de deux collisions. Dans le domaine d'energie des ions H{sub 2}{sup +} de 50 a 150 keV la section efficace de dissociation vibrationnel vaut 4.1 10{sup -19} cm{sup 2}/molecule pour l'hydrogene et 1,1 10{sup -18} cm{sup 2}/molecule pour l'argon.

Crystal structure of a 2:1 piroxicam–gentisic acid co-crystal featuring neutral and zwitterionic piroxicam molecules

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Elizabeth M. Horstman

2016-12-01

Full Text Available A new 2:1 co-crystal of piroxicam and gentisic acid [systematic name: 4-hydroxy-1,1-dioxo-N-(pyridin-2-yl-2H-1λ6,2-benzothiazine-3-carboxamide–2-(4-oxido-1,1-dioxo-2H-1λ6,2-benzothiazine-3-amidopyridin-1-ium–2,5-dihydroxybenzoic acid, 2C15H13N3O4S·C7H6O4] has been synthesized using a microfluidic platform and initially identified using Raman spectroscopy. In the co-crystal, one piroxicam molecule is in its neutral form and an intramolecular O—H...O hydrogen bond is observed. The other piroxicam molecule is zwitterionic (proton transfer from the OH group to the pyridine N atom and two intramolecular N—H...O hydrogen bonds occur. The gentisic acid molecule shows whole-molecule disorder over two sets of sites in a 0.809 (2:0.191 (2 ratio. In the crystal, extensive hydrogen bonding between the components forms layers propagating in the ab plane.

Absorption spectrum and absorption cross sections of the 2ν1 band of HO2 between 20 and 760 Torr air in the range 6636 and 6639 cm-1

Science.gov (United States)

Assaf, Emmanuel; Liu, Lu; Schoemaecker, Coralie; Fittschen, Christa

2018-05-01

The absorption spectrum of HO2 radicals has been measured in the range 6636-6639 cm-1 at several pressures between 20 and 760 Torr of air. Absolute absorption cross sections of the strongest line at around 6638.2 cm-1 have been determined from kinetic measurements, taking advantage of the well known rate constant of the self-reaction. Peak absorption cross sections of 22.6, 19.5, 14.4, 7.88, 5.12 and 3.23 × 10-20 cm2 were obtained at 20, 50, 100, 200, 400 and 760 Torr, respectively. By fitting these data, an empirical expression has been obtained for the absorption cross section of HO2 in the range 20-760 Torr air: σ6638.2cm-1 = 1.18 × 10-20 + (2.64 × 10-19 × (1-exp (-63.1/p (Torr))) cm2.

Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, (1)H, (13)C NMR) investigations of (1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane.

Science.gov (United States)

Arjunan, V; Anitha, R; Devi, L; Mohan, S; Yang, Haifeng

2015-01-25

Aromatic epoxides are causative factors for mutagenic and carcinogenic activity of polycyclic arenes. The 1,2- or 2,3-epoxy compounds are widely used to a considerable extent in the textile, plastics, pharmaceutical, cosmetics, detergent and photochemical industries. The FTIR and FT-Raman spectra of (1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane are recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1), respectively. The observed fundamentals are assigned to different normal modes of vibration. The structure of the compound has been optimised with B3LYP method using 6-311++G(**) and cc-pVTZ basis sets. The IR and Raman intensities are determined. The total electron density and molecular electrostatic potential surfaces of the molecule are constructed by using B3LYP/6-311++G(d,p) method to display electrostatic potential (electron+nuclei) distribution. The electronic properties HOMO and LUMO energies were measured. Natural bond orbital analysis of the compounds has been performed to indicate the presence of intramolecular charge transfer. The (1)H and (13)C NMR chemical shifts of the molecules have been analysed. Copyright © 2014 Elsevier B.V. All rights reserved.

(S,Z-3-Phenyl-2-[(1,1,1-trichloro-7-methoxy-2,7-dioxohept-3-en-4-ylamino]propanoic acid monohydrate

Directory of Open Access Journals (Sweden)

Alex Fabiani Claro Flores

2014-02-01

Full Text Available In the title compound, C17H18Cl3NO5·H2O, intramolecular N—H...O and C—H...Cl hydrogen bonds form S(6 and S(5 ring motifs, respectively. The chiral organic molecule is connected to the solvent water molecule by a short O—H...O hydrogen bond. In the crystal, a weak C—H...Cl interaction connects the organic molecules along [100] while the water molecules act as bridges between the organic molecules in both the [100] and [010] directions, generating layers parallel to the ab plane.

Charpy impact test results of ferritic alloys at a fluence of 6 x 1022n/cm2

International Nuclear Information System (INIS)

Hu, W.L.

1985-01-01

Charpy impact tests on specimens in the AD-2 reconstitution experiment were completed. One hundred ten specimens made of HT-9 base metal, 9Cr-1Mo base metal and 9Cr-1Mo weldment at various heat treatment conditions were tested in temperature range from -73 0 C to 260 0 C. The specimens were irradiated from 390 0 C to 550 0 C and the fluence of the specimens reached 6 x 10 22 n/cm 2 . This is the first time that the transition behavior of ferritic alloys at high fluence was obtained. This is also the first time that comprehensive results on the irradiated 9Cr-1Mo weldment are available. The test results show a small additional shift in transition temperature for HT-9 base metal irradiated at 390 0 C and 450 0 C as the fluence was raised to 6 x 10 22 n/cm 2 . At higher irradiation temperatures, however, the shift in transition temperature is less conclusive. Further reduction in USE was observed at higher fluence for all the irradiation temperatures. There is no apparent fluence effect for 9Cr-1Mo base metal at all the irradiation temperatures studied. Contrary to the previous finding on HT-9 base metal and weldment, the 9Cr-1Mo weldment shows a higher transition temperature ( + 60 0 C) and a higher USE ( + 100%) as compared to the 9Cr-1MO base metal for the same irradiation conditions. 6 references, 7 figures, 7 tables

Spin-polarized transport through single-molecule magnet Mn6 complexes

KAUST Repository

Cremades, Eduard

2013-01-01

The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green\\'s function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six MnIII cations, leading to the S = 12 ground state, and the low S = 4 spin state. For voltages up to 1 volt the S = 12 ground state shows a current one order of magnitude larger than that of the S = 4 state. Furthermore this is almost completely spin-polarized, since the Mn6 frontier molecular orbitals for S = 12 belong to the same spin manifold. As such the high-anisotropy Mn6 molecule appears as a promising candidate for implementing, at the single molecular level, both spin-switches and low-temperature spin-valves. © 2013 The Royal Society of Chemistry.

Electron capture in collisions between O6+ ions and H2O molecules

NARCIS (Netherlands)

Bodewits, D.; Hoekstra, R.

By means of photon emission spectroscopy, state selective electron capture cross section for low energy (0.1-7.5 keV/amu) collisions of O6+ on H2O molecules have been measured. Over the range of interaction energies the state selective cross sections change strongly, i.e., by factors up to 5, while

2,6-Bis(2-hydroxyethyl-8b,8c-diphenylperhydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-4,8-dithione

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Zihua Wang

2009-06-01

Full Text Available In the title molecule, C24H28N6O2S2, the dihedral angle between the aromatic ring planes is 42.2 (1°. In the crystal structure, the hydroxy groups are involved in O—H...S hydrogen bonding, which links the molecules into corrugated layers propagating parallel to the bc plane.

Synthesis and Molecular Structure of 6-Amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one

Directory of Open Access Journals (Sweden)

Gene-Hsiang Lee

2006-03-01

Full Text Available The title compound 6-amino-3-benzylmercapto-1,2,4-triazolo[3,4-f][1,2,4]-triazin-8(7H-one (4, molecular formula C11H10N6OS, was obtained by the reaction of3-amino-2-benzyl-6-hydrazino-1,2,4-triazin-5(2H-one (3 with carbon disulfide in awater/pyridine mixture. Compound 4 can also be synthesized by reacting6-amino-3(2Hmercapto-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one (7 with benzylbromide in methanolic ammonia water. The compound crystallizes in the monoclinicspace group P21/c with a = 7.2926(15, b = 14.456(2, c = 11.436(2 å, β = 105.30(2°, V= 1162.9(4 å3 and Z = 4, resulting in a density Dcalc of 1.567 g/cm3. Molecules of 4 arelinked by extensive intermolecular N-H···N and N-H···O hydrogen bonding [graph set R22 (9]. The structure is further stabilized by π-π stacking interactions. 2

(1S,3R,8S,9R,10S-2,2-Dichloro-3,7,7,10-tetramethyl-9,10-epoxytricyclo[6.4.0.01,3]dodecane

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Moha Berraho

2010-12-01

Full Text Available The title compound, C16H24Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene, which was isolated from the essential oil of the Atlas cedar (cedrus atlantica. The molecule forms an extended sheet of two fused rings which exhibit different conformations. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation; the dihedral angle between the two rings is 38.2 (1°.

Transition metal complexes with thiosemicarbazide-based ligands. Part 45. Synthesis, crystal and molecular structure of [2,6-diacetylpyridine bis(S-methylisothiosemicarbazonato]diazide-iron(III

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REFIK FAZLIC

2003-05-01

Full Text Available The template reaction of a warm methanolic solution of FeCl3.6H2O, S-methylisothiosemicarbazidehydroiodide and 2,6-diacetylpyridine in the presence of LiOAc and NaN3 yielded the high-spin complex [Fe(HL(N32], were HL is the monoanion of the ligand 2,6-diacetylpyridine bis(S-methylisothiosemicarbazone. X-Ray analysis of the complex showed its pentagonal-bipyramidal configuration, with pentadenate (N5 HL in the equatorial plane and two monodentate azide groups in the axial positions. Crystal data are: monoclinic, P21/c, a = 1.0263(2, b = 1.2525(2, c = 1.6660(3 nm, b = 98.94°, V = 2.1154 nm3, Z = 4, rx = 1.499 g cm-3, r0 = 1.48 g cm-3, F(000 = 984, m = 9.40 cm-3.

Crystal structure of a 2:1 piroxicam–gentisic acid co-crystal featuring neutral and zwitterionic piroxicam molecules

Energy Technology Data Exchange (ETDEWEB)

Horstman, Elizabeth M.; Bertke, Jeffery A.; Woods, Toby J.; Kenis, Paul J. A.

2016-11-04

A new 2:1 co-crystal of piroxicam and gentisic acid [systematic name: 4-hydroxy-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ⁶,2-benzothiazine-3-carboxamide–2-(4-oxido-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-amido)pyridin-1-ium–2,5-dihydroxybenzoic acid, 2C₁₅H₁₃N₃O₄S·C₇H₆O₄] has been synthesized using a microfluidic platform and initially identified using Raman spectroscopy. In the co-crystal, one piroxicam molecule is in its neutral form and an intramolecular O—H...O hydrogen bond is observed. The other piroxicam molecule is zwitterionic (proton transfer from the OH group to the pyridine N atom) and two intramolecular N—H...O hydrogen bonds occur. The gentisic acid molecule shows whole-molecule disorder over two sets of sites in a 0.809(2):0.191(2) ratio. In the crystal, extensive hydrogen bonding between the components forms layers propagating in theabplane.

3-Nitrophenol–1,3,5-triazine-2,4,6-triamine (2/1

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V. Sangeetha

2013-06-01

Full Text Available The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitrophenol molecules. The mean planes of the 3-nitrophenol molecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4 and 88.36 (5°. In the crystal, molecules are linked via O—H...N, N—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C—H...π and π–π interactions [centroid–centroid distance = 3.9823 (9 Å].

Spin-polarized transport through single-molecule magnet Mn6 complexes

KAUST Repository

Cremades, Eduard; Pemmaraju, C. D.; Sanvito, Stefano; Ruiz, Eliseo

2013-01-01

The coherent transport properties of a device, constructed by sandwiching a Mn6 single-molecule magnet between two gold surfaces, are studied theoretically by using the non-equilibrium Green's function approach combined with density functional theory. Two spin states of such Mn6 complexes are explored, namely the ferromagnetically coupled configuration of the six MnIII cations, leading to the S = 12 ground state, and the low S = 4 spin state. For voltages up to 1 volt the S = 12 ground state shows a current one order of magnitude larger than that of the S = 4 state. Furthermore this is almost completely spin-polarized, since the Mn6 frontier molecular orbitals for S = 12 belong to the same spin manifold. As such the high-anisotropy Mn6 molecule appears as a promising candidate for implementing, at the single molecular level, both spin-switches and low-temperature spin-valves. © 2013 The Royal Society of Chemistry.

Induced absorption spectra of the infrared fundamental band of molecular deuterium at 77 K: S1( J)+S0( J) transitions

International Nuclear Information System (INIS)

Gillard, P.G.; Prasad, R.D.G.; Reddy, S.P.

1984-01-01

The collision-induced spectra of the fundamental band of normal D 2 in the high frequency region 3200--3700 cm -1 were recorded for gas densities in the range 80--140 amagat at 77 K with a 2 m absorption cell. The contribution to the intensity of the band in this region comes from the high frequency wings of quadrupolar transitions S 1 ( J) and Q 1 ( J)+S 0 ( J) with J = 0 and 1, and from the group of transitions S 1 (2) and Q 1 ( J)+S 0 (2) with J = 0, 1, and 2 as well as from the relatively weaker double rotational transitions of the type S 1 ( J)+S 0 ( J); the latter transitions arise from the intermolecular interaction between the anisotropic component of the polarizability of one of the colliding pairs of molecules and the quadrupole field of the other. The experimental profiles were analyzed by assuming appropriate line shape functions and using the theoretical matrix elements of the quadrupole moment, isotropic polarizability, and anisotropy of polarizability of the D 2 molecule. From this analysis the characteristic half-width parameters delta/sub q/2 and delta/sub q/4 of the quadrupolar transitions and the binary and ternary absorption coefficients of the S 1 ( J)+S 0 ( J) transitions have been obtained. The experimental value of the binary absorption coefficient of S 1 (0)+S 0 (0) is (2.2 +- 0.1) x 10 -9 cm -1 amagat -2 and the corresponding theoretical value is 1.53 x 10 -9 cm -1 amagat -2

Vibrational relaxation of a triatomic molecular impurity: D2O in vitreous As2S3

International Nuclear Information System (INIS)

Rella, C.W.; Schwettman, H.A.; Engholm, J.R.

1995-01-01

Measurements of the relaxation of the D 2 O stretch mode in vitreous As 2 S 3 are presented. Because the bending mode of the molecule offers an intra-molecular decay channel for the stretch mode, the decay scheme of the D 2 O molecule is more complex than that of diatomic molecules. The asymmetric stretch mode of D 2 O has a frequency of 2680 cm -1 . To study the relaxation of this mode we applied a pump-probe technique, using intense psec; pulses of the Stanford Free Electron Laser. Due to the small cross-section of the vibrational mode, successful efforts were made to improve the signal to noise ratio by using a laser stabilization system and a tightly focused beam to increase the intensity, by averaging the signal with a kHz repetition rate and by using samples with an optimized D 2 O concentration. A rapid relaxation rate on the order of 5 x 10 9 sec -1 at low temperature is found that increases with temperature. Recalling that the bending mode of the D 2 O molecule has a frequency of 1170 cm -1 , one would expect a decay in a third order process, involving two quanta of the bending mode plus a vibrational host quanta with a frequency of 340 cm -1 , which coincides with a fundamental frequency of the pyramidal building blocks of the glassy As 2 S 3 host. Instead, we find from the temperature dependence of the relaxation rate that the D 2 O stretching mode relaxes in a higher order process. This indicates that the relaxation dynamics of small molecules is more complex than generally assumed

Crystal structure of {μ-6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolato}(methanol(nitratonickel(IIsodium

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Olesia V. Moroz

2014-11-01

Full Text Available In the molecular structure of the title compound, [NaNi(C18H18N2O4(NO3(CH3OH], the Ni2+ ion has a slightly distorted square-planar coordination environment defined by two N and two O atoms which belong to a Schiff base ligand, viz. 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene]diphenolate. Seven O atoms form the coordination environment of the Na+ ion: four from the Schiff base ligand, two from a bidentate chelating nitrate anion and one O atom from a coordinating methanol molecule. In the crystal, the bimetallic complexes are assembled into chains along the b-axis direction via weak C—H...O hydrogen-bond interactions. Neighbouring chains are in turn connected through bifurcated O—H...O hydrogen bonds that involve the coordinating methanol molecules and the nitrate anions, and through π–π stacking interactions between phenyl rings of neighbouring molecules.

Direct measurements of rate constants for the reactions of CH3 radicals with C2H6, C2H4, and C2H2 at high temperatures.

Science.gov (United States)

Peukert, S L; Labbe, N J; Sivaramakrishnan, R; Michael, J V

2013-10-10

The shock tube technique has been used to study the reactions CH3 + C2H6 → C2H4 + CH4 + H (1), CH3 + C2H4 → Products + H (2), and CH3 + C2H2 → Products + H (3). Biacetyl, (CH3CO)2, was used as a clean high temperature thermal source for CH3-radicals for all the three reactions studied in this work. For reaction 1, the experiments span a T-range of 1153 K ≤ T ≤ 1297 K, at P ~ 0.4 bar. The experiments on reaction 2 cover a T-range of 1176 K ≤ T ≤ 1366 K, at P ~ 1.0 bar, and those on reaction 3 a T-range of 1127 K ≤ T ≤ 1346 K, at P ~ 1.0 bar. Reflected shock tube experiments performed on reactions 1-3, monitored the formation of H-atoms with H-atom Atomic Resonance Absorption Spectrometric (ARAS). Fits to the H-atom temporal profiles using an assembled kinetics model were used to make determinations for k1, k2, and k3. In the case of C2H6, the measurements of [H]-atoms were used to derive direct high-temperature rate constants, k1, that can be represented by the Arrhenius equation k1(T) = 5.41 × 10(-12) exp(-6043 K/T) cm(3) molecules(-1) s(-1) (1153 K ≤ T ≤ 1297 K) for the only bimolecular process that occurs, H-atom abstraction. TST calculations based on ab initio properties calculated at the CCSD(T)/CBS//M06-2X/cc-pVTZ level of theory show excellent agreement, within ±20%, of the measured rate constants. For the reaction of CH3 with C2H4, the present rate constant results, k2', refer to the sum of rate constants, k(2b) + k(2c), from two competing processes, addition-elimination, and the direct abstraction CH3 + C2H4 → C3H6 + H (2b) and CH3 + C2H4 → C2H2 + H + CH4 (2c). Experimental rate constants for k2' can be represented by the Arrhenius equation k2'(T) = 2.18 × 10(-10) exp(-11830 K/T) cm(3) molecules(-1) s(-1) (1176 K ≤ T ≤ 1366 K). The present results are in excellent agreement with recent theoretical predictions. The present study provides the only direct measurement for the high-temperature rate constants for these channels

GFDL CM2.1 Global Coupled Ocean-Atmosphere Model Water ...

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. GFDL CM2.1 Global Coupled Ocean-Atmosphere Model Water Hosing Experiment with 1 Sv equivalent of Freshening Control Expt: 100 yrs After Hosing: 300 yrs.

(1R,4R,6S,7R-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.04,6]dodecan-12-one

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Mohamed Zaki

2014-05-01

Full Text Available The title compound, C16H24Br2O, was synthesized from the reaction of β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene, which was isolated from Atlas cedar (Cedrus atlantica. The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from two fused seven-membered rings and an additional three-membered ring. In both molecules, one of the seven-membered rings has a chair conformation, whereas the other displays a screw-boat conformation.

Propane-1,3-diammonium bis[aquachlorido(4-hydroxypyridine-2,6-dicarboxylato-κ3O2,N,O6mercurate(II] tetrahydrate

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Hossein Aghabozorg

2008-08-01

Full Text Available The reaction of mercury(II chloride dihydrate, propane-1,3-diamine and 4-hydroxypyridine-2,6-dicarboxylic acid in a 1:1:1 molar ratio in aqueous solution, resulted in the formation of the title compound, (C3H12N2[Hg(C7H3NO5Cl(H2O]2·4H2O or (pnH2[Hg(hypydcCl(H2O]2·4H2O (where pn is propane-1,3-diamine and hypydcH2 is 4-hydroxypyridine-2,6-dicarboxylic acid. The metal atom is coordinated by one chloride group, one water molecule cis to the chloride ligand and one (hypydc2− ligand. The coordinated water molecule is almost perpendicular to the plane of the aromatic ring of (hypydc2−. The geometry of the resulting HgClNO3 coordination can be described as distorted square-pyramidal. This structure also contains propane-1,3-diammonium (site symmetry 2 as a counter-ion and four uncoordinated water molecules. There is a wide range of non-covalent interactions consisting of hydrogen bonding [of the types O—H...O, N—H...O and C—H...O, with D...A ranging from 2.548 (5 to 3.393 (6 Å] and ion pairing.

4-(2,4-Dichlorophenyl-6-(1H-indol-3-yl-2,2′-bipyridine-5-carbonitrile

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M. N. Ponnuswamy

2009-05-01

Full Text Available The title compound, C25H14Cl2N4, crystallizes with two independent molecules in the asymmetric unit. The two pyridine rings are almost coplanar, making dihedral angles of 3.2 (1 and 8.6 (1° in the two independent molecules. The dichlorophenyl and indole rings are twisted away from the bipyridine ring by 64.32 (5 and 18.46 (4°, respectively in the first molecule and by 51.0 (1 and 27.99 (5°, respectively in the second molecule. The crystal packing is stabilized by C—H...N, C—H...Cl, N—H...N and C—H...π interactions.

In silico binding affinity studies of N-9 substituted 6-(4-(4-propoxyphenylpiperazin-1-yl-9H-purine derivatives-Target for P70-S6K1 & PI3K-δ kinases

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Manjunath G. Sunagar

2018-03-01

Full Text Available P70-S6K1 & PI3K-δ kinases are identified to be involved in many physiological processes associated with cancer, therefore many of the inhibitors being designed to target these kinases are in clinical trials. In the current study we have exploited the N-9 substituted 6-(4-(4-propoxyphenyl piperazin-1-yl-9H-purine derivatives for their inhibitory properties with the above kinases. We have used an in silico docking study with seventeen purine derivatives for their binding affinity calculations. The binding affinities of these small molecules with P70-S6K1 & PI3K-δ were performed using AutoDock Vina. Among all the compounds, PP16 showed highest binding affinity of −14.7 kcal/mol with P70-S6K1 kinase & −17.2 kcal/mol with PI3K-δ kinases as compared to the molecules under clinical trials (PF-4708671 & IC-87114. Docking studies revealed that N-9 coumarine substituted purine derivative could be one of the potential ligands for the inhibition of P70-S6K1 & PI3K-δ kinases. Hence, this compound can be further investigated by in vitro and in vivo experiments for further validation.

On the chemical resolution of the {sup 87}Rb{sup +} (s{sup 0})/{sup 87}Sr{sup +} (s{sup 1}) isobaric interference: A kinetic search for an optimum reagent

Energy Technology Data Exchange (ETDEWEB)

Cheng Ping; Koyanagi, Gregory K. [Department of Chemistry, Centre for Research in Mass Spectrometry and Centre for Research in Earth and Space Science, York University, Toronto, Ontario, M3J 1P3 (Canada); Bohme, Diethard K. [Department of Chemistry, Centre for Research in Mass Spectrometry and Centre for Research in Earth and Space Science, York University, Toronto, Ontario, M3J 1P3 (Canada)], E-mail: dkbohme@yorku.ca

2008-10-03

Room-temperature reactions of the atomic cations Sr{sup +} and Rb{sup +} have been surveyed systematically with a variety of gases using an Inductively-Coupled Plasma/Selected-Ion Flow Tube (ICP/SIFT) tandem mass spectrometer. Rate coefficients and product distributions have been measured in He buffer gas at 0.35 Torr and 295 K for reactions of Sr{sup +} and Rb{sup +} with CH{sub 3}F, CH{sub 3}Cl, N{sub 2}O, CO{sub 2}, CS{sub 2}, SF{sub 6}, D{sub 2}O and NH{sub 3}. Rb{sup +} (s{sup 0}) is seen to be quite inert with these molecules and reacts either slowly by molecule addition or not at all, while Sr{sup +} (s{sup 1}) is much more reactive with all these 8 molecules, especially with CH{sub 3}F, CH{sub 3}Cl, N{sub 2}O and SF{sub 6}. Sr{sup +} reacts with CH{sub 3}F and SF{sub 6} by F-atom transfer, with CH{sub 3}Cl by Cl-atom transfer and with N{sub 2}O by O-atom transfer, and the reaction rate coefficients are all quite high, k {>=} 1.4 x 10{sup -11} cm{sup 3} molecules{sup -1} s{sup -1}. The extreme differences in reactivity with CH{sub 3}F, SF{sub 6}, CH{sub 3}Cl and N{sub 2}O provide a chemical basis for the separation of isobaric interferences of {sup 87}Rb{sup +} and {sup 87}Sr{sup +} often encountered in ICP-MS. Among these four molecules, SF{sub 6} exhibits the largest difference in reactivity, almost a factor of 10{sup 4}, and so is identified as the kinetically recommended reagent for the chemical resolution of the isobaric interference of {sup 87}Rb{sup +} and {sup 87}Sr{sup +}.

Analysis of the Fourier Spectrum of the ν2 Inversion Band of the 15NHD2 Molecule

Science.gov (United States)

Fomchenko, A. L.; Belova, A. S.; Bekhtereva, E. S.; Kwabia Tchana, F.

2018-06-01

To determine high-resolution rovibrational levels of the inversion vibrational (v2 = 1) state of the 15NHD2 molecule, the Fourier spectrum in the range from 650 to 1150 cm-1 is studied. The data obtained are used to determine the parameters of the effective Hamiltonian of the examined molecule.

Interactions between nitrogen molecules and barium atoms on Ru (0001) surface

International Nuclear Information System (INIS)

Zhao Xinxin; Mi Yiming; Xu Hongxia; Wang Lili; Ren Li; Tao Xiangming; Tan Mingqiu

2011-01-01

We had performed first principles calculations on interactions between nitrogen molecules and barium atoms on Ru (0001) surface using density function theory methods. It was shown that effects of barium atoms weakened the bond strength of nitrogen molecules. The bond length of nitrogen molecule increases from 0.113 nm on Ru (001)-N 2 to 0.120 nm on Ru (001)-N 2 /Ba surface. While stretch vibrational frequency of nitrogen molecule decreased from 2222 cm -1 and charge transfer toward nitrogen molecule increased from 0.3 e to 1.1 e. Charge was mainly translated from 6 s orbitals of barium atoms to 4 d orbitals of substrate, which enhanced the hybridization between 4 d and 2 π orbitals and increased the dipole moment of 5 σ and d π orbitals of nitrogen molecule. The molecular dipole moment of nitrogen molecule was increased by -0.136 e Anstrom. It was suggested that barium had some characters to be an electronic promoter on the process of activating nitrogen molecules on Ru (0001) surface. (authors)

Effects of proton irradiation and temperature on 1 ohm-cm and 10 ohm-cm silicon solar cells

Science.gov (United States)

Nicoletta, C. A.

1973-01-01

The 1 ohm-cm and 10 ohm-cm silicon solar cells were exposed to 1.0 MeV protons at a fixed flux of 10 to the 9th power P/sq cm-sec and fluences of 10 to the 10th power, 10 to the 11th power, 10 to the 12th power and 3 X 10 to the 12th power P/sq cm. I-V curves of the cells were made at room temperature, 65 C and 165 C after each irradiation. A value of 139.5 mw/sq cm was taken as AMO incident energy rate per unit area. Degradation occurred for both uncovered 1 ohm-cm and 10 ohm-cm cells. Efficiencies are generally higher than those of comparable U.S. cells tested earlier. Damage (loss in maximum power efficiency) with proton fluence is somewhat higher for 10 ohm-cm cells, measured at the three temperatures, for fluences above 2 X 10 to the 11th power P/sq cm. Cell efficiency, as expected, changes drastically with temperature.

Selective arc-discharge synthesis of Dy2S-clusterfullerenes and their isomer-dependent single molecule magnetism.

Science.gov (United States)

Chen, Chia-Hsiang; Krylov, Denis S; Avdoshenko, Stanislav M; Liu, Fupin; Spree, Lukas; Yadav, Ravi; Alvertis, Antonis; Hozoi, Liviu; Nenkov, Konstantin; Kostanyan, Aram; Greber, Thomas; Wolter, Anja U B; Popov, Alexey A

2017-09-01

A method for the selective synthesis of sulfide clusterfullerenes Dy 2 S@C 2 n is developed. Addition of methane to the reactive atmosphere reduces the formation of empty fullerenes in the arc-discharge synthesis, whereas the use of Dy 2 S 3 as a source of metal and sulfur affords sulfide clusterfullerenes as the main fullerene products along with smaller amounts of carbide clusterfullerenes. Two isomers of Dy 2 S@C 82 with C s (6) and C 3v (8) cage symmetry, Dy 2 S@C 72 - C s (10528), and a carbide clusterfullerene Dy 2 C 2 @C 82 - C s (6) were isolated. The molecular structure of both Dy 2 S@C 82 isomers was elucidated by single-crystal X-ray diffraction. SQUID magnetometry demonstrates that all of these clusterfullerenes exhibit hysteresis of magnetization, with Dy 2 S@C 82 - C 3v (8) being the strongest single molecule magnet in the series. DC- and AC-susceptibility measurements were used to determine magnetization relaxation times in the temperature range from 1.6 K to 70 K. Unprecedented magnetization relaxation dynamics with three consequent Orbach processes and energy barriers of 10.5, 48, and 1232 K are determined for Dy 2 S@C 82 - C 3v (8). Dy 2 S@C 82 - C s (6) exhibits faster relaxation of magnetization with two barriers of 15.2 and 523 K. Ab initio calculations were used to interpret experimental data and compare the Dy-sulfide clusterfullerenes to other Dy-clusterfullerenes. The smallest and largest barriers are ascribed to the exchange/dipolar barrier and relaxation via crystal-field states, respectively, whereas an intermediate energy barrier of 48 K in Dy 2 S@C 82 - C 3v (8) is assigned to the local phonon mode, corresponding to the librational motion of the Dy 2 S cluster inside the carbon cage.

Crystal structure of (1S,3R,8R,10S-2,2-dichloro-10-hydroxy-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodecan-9-one

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Ahmed Benzalim

2016-05-01

Full Text Available The asymmetric unit of the title compound, C16H24Cl2O2, contains two independent molecules (A and B which are built from three fused rings, viz. a seven-membered heptane ring, a six-membered cyclohexyl ring bearing a ketone and an alcohol group, and a cyclopropane ring bearing two Cl atoms. In the crystal, the two molecules are linked via two O—H...O hydrogen bonds, forming an A–B dimer with an R22(10 ring motif. The A molecules of these dimers are linked via a C—H...O hydrogen bond, forming chains propagating along the a-axis direction. Both molecules have the same absolute configuration, i.e. 1S,3R,8R,10S, which is based on the synthetic pathway and further confirmed by resonant scattering [Flack parameter = 0.03 (5].

Peripartum Morbidity after Cesarean Delivery for Arrest of Dilation at 4 to 5 cm Compared with 6 to 10 cm.

Science.gov (United States)

Dahlke, Joshua D; Sperling, Jeffrey D; Has, Phinnara; Lovgren, Todd R; Connealy, Brendan D; Rouse, Dwight J

2018-04-24

 Given that recent consensus guidelines established to decrease cesarean delivery (CD) rates use 6 cm to define the onset of the active phase of labor, our objective was to evaluate maternal and neonatal outcomes after CD for the indication of arrest of dilation at 4 to 5 cm compared with ≥ 6 cm.  We performed a secondary analysis using data from the Maternal Fetal-Medicine Units Network Cesarean Registry. We included nulliparous women with term, singleton, vertex gestations who underwent primary CD for arrest of dilation. We compared those who reached a maximum cervical dilation of 4 to 5 cm with those of ≥6 cm. Our primary outcome was composite maternal morbidity that included chorioamnionitis, endometritis, transfusion, wound complication, operative injury, intensive care unit admission, or death.  Of the 73,257 women in the dataset, 5,681 met the inclusion criteria. After adjusting for confounders, there was no difference in composite maternal (adjusted odds ratio [aOR]: 1.19; 95% confidence interval [CI]: 0.94-1.52) or neonatal morbidity (aOR: 0.94; 95% CI: 0.79-1.10) between the groups.  In this historical cohort, maternal and neonatal outcomes after CD for arrest of dilation ≥ 6 cm were comparable to those performed at 4 to 5 cm and support recent labor management guidelines. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for {sup 32}S{sup 16}O{sub 2} up to 8000 cm{sup −1}

Energy Technology Data Exchange (ETDEWEB)

Huang, Xinchuan, E-mail: Xinchuan.Huang-1@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov [SETI Institute, 189 Bernardo Ave, Suite No. 100, Mountain View, California 94043 (United States); Schwenke, David W., E-mail: David.W.Schwenke@nasa.gov [MS T27B-1, NAS Facility, NASA Ames Research Center, Moffett Field, California 94035 (United States); Lee, Timothy J., E-mail: Xinchuan.Huang-1@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov [MS 245-1, Space Science and Astrobiology Division, NASA Ames Research Center, Moffett Field, California 94035 (United States)

2014-03-21

A purely ab initio potential energy surface (PES) was refined with selected {sup 32}S{sup 16}O{sub 2} HITRAN data. Compared to HITRAN, the root-mean-squares error (σ{sub RMS}) for all J = 0–80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm{sup −1}. Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm{sup −1}. Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%–90%. Our predictions for {sup 34}S{sup 16}O{sub 2} band origins, higher energy {sup 32}S{sup 16}O{sub 2} band origins and missing {sup 32}S{sup 16}O{sub 2} IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict {sup 32/34}S{sup 16}O{sub 2} band origins below 5500 cm{sup −1} with 0.01–0.03 cm{sup −1} uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The K{sub a}-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO{sub 2} IR spectral experimental analysis, as well as elimination of SO{sub 2} lines in high-resolution astronomical observations.

Ga2O3 Schottky rectifiers with 1 ampere forward current, 650 V reverse breakdown and 26.5 MW.cm-2 figure-of-merit

Science.gov (United States)

Yang, Jiancheng; Ren, F.; Tadjer, Marko; Pearton, S. J.; Kuramata, A.

2018-05-01

A key goal for Ga2O3 rectifiers is to achieve high forward currents and high reverse breakdown voltages. Field-plated β-Ga2O3 Schottky rectifiers with area 0.01 cm2, fabricated on 10 μm thick, lightly-doped drift regions (1.33 x 1016 cm-3) on heavily-doped (3.6 x 1018 cm-3) substrates, exhibited forward current density of 100A.cm-2 at 2.1 V, with absolute current of 1 A at this voltage and a reverse breakdown voltage (VB) of 650V. The on-resistance (RON) was 1.58 x 10-2 Ω.cm2, producing a figure of merit (VB2/RON) of 26.5 MW.cm-2. The Schottky barrier height of the Ni was 1.04 eV, with an ideality factor of 1.02. The on/off ratio was in the range 3.3 x 106 - 5.7 x 109 for reverse biases between 5 and 100V. The reverse recovery time was ˜30 ns for switching from +2V to -5V. The results show the capability of β-Ga2O3 rectifiers to achieve exceptional performance in both forward and reverse bias conditions.

Optical spectroscopy of Cm{sup 3+} in the elpasolite Cs{sub 2} NaYCl{sub 6}. Application in the structural study of Cm(III) sorption on phosphate materials; Spectroscopie optique de Cm{sup 3+} dans l`elpasolite Cs{sub 2}NaYCl{sub 6}. Application a l`etude structurale de la sorption de Cm(III) sur des materiaux phosphates

Energy Technology Data Exchange (ETDEWEB)

Cavellec, Ronan [Universite de Paris Sud, 91 - Orsay (France)

1998-05-15

Radwaste management involves important research. In order to contribute to this program we proposed the examination of two different and complementary aspects of nuclear waste: the detection by laser spectroscopy of trivalent actinide ions diluted in a crystal host and the migration of radionuclides through different barriers in geosphere that is related to understanding and modelling the sorption processes. In both cases the spectro-fluorimetry laser is used to investigate different phenomenological processes at microscopic scale. The first part of the thesis deals with the investigation of Cm{sup 3+} energy levels in Cs{sub 2}NaYCl{sub 6}. From the analysis of excitation and emission spectra 52 crystal-field levels have been assigned and the phenomenological parameters calculated. A discussion about these parameters, compared with those in case of LaCl{sub 3} and ThO{sub 2} cases, is given. An intense green fluorescence has been found for the first time for Cm{sup 3+} in elpasolite. Thus, this material seems to be a promising solid for the analytical application of actinides such as Cm{sup 3+} and Am{sup 3+} ions. In the second part the sorption of curium (5{center_dot}10{sup -8} mol {center_dot}l{sup -1}) onto phosphate materials was studied. The ionic strength, electrolyte nature and complexing agent were investigated. The laser spectro-fluorimetry is shown to be a powerful technique. The formation of surface complexes for ZrP{sub 2}O{sub 7}, Zr{sub 2}O(PO{sub 4}){sub 2} and Th{sub 4}(PO{sub 4}){sub 4}P{sub 2}O{sub 7} has been demonstrated. Fluorescence lifetime measurements indicate that in complexing medium the aqueous complex of Cm is sorbed preferentially to the Cm{sup 3+} free ion onto the solid 82 refs., 54 figs., 35 tabs.

3-Phenyl-6-(2-pyridyl-1,2,4,5-tetrazine

Directory of Open Access Journals (Sweden)

Daniel Chartrand

2008-01-01

Full Text Available The title compound, C13H9N5, is the first asymmetric diaryl-1,2,4,5-tetrazine to be crystallographically characterized. We have been interested in this motif for incorporation into supramolecular assemblies based on coordination chemistry. The solid state structure shows a centrosymmetric molecule, forcing a positional disorder of the terminal phenyl and pyridyl rings. The molecule is completely planar, unusual for aromatic rings with N atoms in adjacent ortho positions. The stacking observed is very common in diaryltetrazines and is dominated by π stacking [centroid-to-centroid distance between the tetrazine ring and the aromatic ring of an adjacent molecule is 3.6 Å, perpendicular (centroid-to-plane distance of about 3.3 Å].

6-Chloro-N′-(2-hydroxy-1-naphthylmethylenenicotinohydrazide

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Feng Zhi

2008-01-01

Full Text Available The title compound, C17H12ClN3O2, was synthesized by the Schiff base condensation reaction of 2-hydroxy-1-naphthaldehyde with 6-chloronicotinic acid hydrazide in a methanol solution. The molecule displays a trans configuration with respect to the C=N and C—N bonds. The dihedral angle between the naphthyl ring system and the pyridine ring is 7.6 (4°. There is an intramolecular O—H...N hydrogen bond. The crystal structure is stabilized by intermolecular N—H...O and C—H...O hydrogen bonds, forming chains running along the b axis.

[4,6-Dimethylpyrimidine-2(1H-thione-κS]iodidobis(triphenylphosphane-κPcopper(I

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Chaveng Pakawatchai

2012-06-01

Full Text Available In the mononuclear title complex, [CuI(C6H8N2S(C18H15P2], the CuI ion is in a slightly distorted tetrahedral coordination geometry formed by two P atoms from two triphenylphosphane ligands, one S atom from a 4,6-dimethylpyrimidine-2(1H-thione ligand and one iodide ion. There is an intramolecular N—H...I hydrogen bond. In the crystal, π–π stacking interactions [centroid–centroid distance = 3.594 (1 Å] are observed.

Ribosomal protein S6 kinase1 coordinates with TOR-Raptor2 to regulate thylakoid membrane biosynthesis in rice.

Science.gov (United States)

Sun, Linxiao; Yu, Yonghua; Hu, Weiqin; Min, Qiming; Kang, Huiling; Li, Yilu; Hong, Yue; Wang, Xuemin; Hong, Yueyun

2016-07-01

Ribosomal protein S6 kinase (S6K) functions as a key component in the target of rapamycin (TOR) pathway involved in multiple processes in eukaryotes. The role and regulation of TOR-S6K in lipid metabolism remained unknown in plants. Here we provide genetic and pharmacological evidence that TOR-Raptor2-S6K1 is important for thylakoid galactolipid biosynthesis and thylakoid grana modeling in rice (Oryza sativa L.). Genetic suppression of S6K1 caused pale yellow-green leaves, defective thylakoid grana architecture. S6K1 directly interacts with Raptor2, a core component in TOR signaling, and S6K1 activity is regulated by Raptor2 and TOR. Plants with suppressed Raptor2 expression or reduced TOR activity by inhibitors mimicked the S6K1-deficient phenotype. A significant reduction in galactolipid content was found in the s6k1, raptor2 mutant or TOR-inhibited plants, which was accompanied by decreased transcript levels of the set of genes such as lipid phosphate phosphatase α5 (LPPα5), MGDG synthase 1 (MGD1), and DGDG synthase 1 (DGD1) involved in galactolipid synthesis, compared to the control plants. Moreover, loss of LPPα5 exhibited a similar phenotype with pale yellow-green leaves. These results suggest that TOR-Raptor2-S6K1 is important for modulating thylakoid membrane lipid biosynthesis, homeostasis, thus enhancing thylakoid grana architecture and normal photosynthesis ability in rice. Copyright © 2016 Elsevier B.V. All rights reserved.

Solvothermal synthesis and characterisation of new one-dimensional indium and gallium sulphides: [C1N4H26]0.5[InS2] and [C1N4H26]0.5[GaS2

International Nuclear Information System (INIS)

Vaqueiro, Paz

2006-01-01

Two new main group metal sulphides, [C 1 N 4 H 26 ] 0.5 [InS 2 ] (1) and [C 1 N 4 H 26 ] 0.5 [GaS 2 ] (2) have been prepared solvothermally in the presence of 1,4-bis(3-aminopropyl)piperazine and their crystal structures determined by single-crystal X-ray diffraction. Both compounds are isostructural and crystallise in the monoclinic space group P2 1 /n (Z=4), with a=6.5628(5), b=11.2008(9), c=12.6611(9) A and β=94.410(4) o (wR=0.035) for compound (1) and a=6.1094(5), b=11.2469(9), c=12.7064(10) A and β=94.313(4) o (wR=0.021) for compound (2). The structure of [C 1 N 4 H 26 ] 0.5 [MS 2 ] (M=In,Ga) consists of one-dimensional [MS 2 ] - chains which run parallel to the crystallographic a axis and are separated by diprotonated amine molecules. These materials represent the first example of solvothermally prepared one-dimensional gallium and indium sulphides. -- Graphical abstract: [C 1 N 4 H 26 ] 0.5 [InS 2 ] and [C 1 N 4 H 26 ] 0.5 [GaS 2 ], prepared under solvothermal conditions, consist of one-dimensional [MS 2 ] - chains separated by diprotonated 1,4-bis(3-aminopropyl)piperazine molecules

Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules

International Nuclear Information System (INIS)

Kimmel, Anna V.; Sushko, Peter V.; Shluger, Alexander L.; Kuklja, Maija M.

2007-01-01

The authors have calculated the electronic structure of individual 1,1-diamino-2,2-dinitroethylene molecules (FOX-7) in the gas phase by means of density functional theory with the hybrid B3LYP functional and 6-31+G(d,p) basis set and considered their dissociation pathways. Positively and negatively charged states as well as the lowest excited states of the molecule were simulated. They found that charging and excitation can not only reduce the activation barriers for decomposition reactions but also change the dominating chemistry from endo- to exothermic type. In particular, they found that there are two competing primary initiation mechanisms of FOX-7 decomposition: C-NO 2 bond fission and C-NO 2 to CONO isomerization. Electronic excitation or charging of FOX-7 disfavors CONO formation and, thus, terminates this channel of decomposition. However, if CONO is formed from the neutral FOX-7 molecule, charge trapping and/or excitation results in spontaneous splitting of an NO group accompanied by the energy release. Intramolecular hydrogen transfer is found to be a rare event in FOX-7 unless free electrons are available in the vicinity of the molecule, in which case HONO formation is a feasible exothermic reaction with a relatively low energy barrier. The effect of charged and excited states on other possible reactions is also studied. Implications of the obtained results to FOX-7 decomposition in condensed state are discussed

Remarkable Enhancement of the Hole Mobility in Several Organic Small‐Molecules, Polymers, and Small‐Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p‐Dopant B(C6F5)3

Science.gov (United States)

Panidi, Julianna; Paterson, Alexandra F.; Khim, Dongyoon; Fei, Zhuping; Han, Yang; Tsetseris, Leonidas; Vourlias, George; Patsalas, Panos A.; Heeney, Martin

2017-01-01

Abstract Improving the charge carrier mobility of solution‐processable organic semiconductors is critical for the development of advanced organic thin‐film transistors and their application in the emerging sector of printed electronics. Here, a simple method is reported for enhancing the hole mobility in a wide range of organic semiconductors, including small‐molecules, polymers, and small‐molecule:polymer blends, with the latter systems exhibiting the highest mobility. The method is simple and relies on admixing of the molecular Lewis acid B(C6F5)3 in the semiconductor formulation prior to solution deposition. Two prototypical semiconductors where B(C6F5)3 is shown to have a remarkable impact are the blends of 2,8‐difluoro‐5,11‐bis(triethylsilylethynyl)anthradithiophene:poly(triarylamine) (diF‐TESADT:PTAA) and 2,7‐dioctyl[1]‐benzothieno[3,2‐b][1]benzothiophene:poly(indacenodithiophene‐co‐benzothiadiazole) (C8‐BTBT:C16‐IDTBT), for which hole mobilities of 8 and 11 cm2 V−1 s−1, respectively, are obtained. Doping of the 6,13‐bis(triisopropylsilylethynyl)pentacene:PTAA blend with B(C6F5)3 is also shown to increase the maximum hole mobility to 3.7 cm2 V−1 s−1. Analysis of the single and multicomponent materials reveals that B(C6F5)3 plays a dual role, first acting as an efficient p‐dopant, and secondly as a microstructure modifier. Semiconductors that undergo simultaneous p‐doping and dopant‐induced long‐range crystallization are found to consistently outperform transistors based on the pristine materials. Our work underscores Lewis acid doping as a generic strategy towards high performance printed organic microelectronics. PMID:29375962

Synthesis of novel 4H-1,2,4-triazole-3-thiol derivatives with 2-(2,6-dichlorophenylaminobenzyl fragment in molecules and their anti-inflammatory activity

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Yu. L. Shepeta

2016-04-01

Full Text Available Aim. The study of anti-inflammatory activity of novel 4H-1,2,4-triazole-3-thiol derivatives is one of the most priority direction of pharmacological investigation of mentioned heterocyclic system. Methods and results. Based on the heterocyclization reaction of N-substituted thiosemicarbazides in alkaline medium the synthesis of novel non-condensed derivatives with 4H-1,2,4-triazole and 2-(2,6-dichlorophenylaminobenzyl fragments was carried out. Further chemical modification of synthesized 5-[2-(2,6-dichlorophenylaminobenzyl]-4H-1,2,4-triazole-3-thioles was performed via S-alkylation reactions with N-aryl(thiophene-2-ylsubstituted 2-chloroacetamides and 2-chloro-1-(3,5-diaryl-4,5-dihydropyrazol-1-ylethanones. Structure of synthesized compounds was confirmed by the elemental analysis and 1H NMR spectral data. Conclusions. The research of anti-inflammatory activity has been conducted on the carrageenan-induced edema of the rat’s extremities model. The results allow to identify highly active compounds 2-{5-[2-(2,6-dichloro-phenylamino-benzyl]-4-ethyl-4Н-[1,2,4]triazol-3-ylsulfanyl}-N-(4-chlorophenylacetamide (compound 3b and 2-{5-[2-(2,6-dichloro-phenylamino-benzyl]-4-ethyl-4Н-[1,2,4]triazol-3-ylsulfanyl}-1-[5-(4-methoxy-phenyl-3-(naphthalen-2-yl-4,5-dihydro-pyrazol-1-yl]-ethanone (compound 5c with evident antiexudative effect comparable with the same effect of diclofenac sodium.

Formation mechanism and yield of molecules ejected from ZnS, CdS, and FeS2 during ion bombardment

International Nuclear Information System (INIS)

Nikzad, S.; Calaway, W.F.; Pellin, M.J.; Young, C.E.; Gruen, D.M.; Tombrello, T.A.

1994-01-01

Neutral species ejected from single crystals of ZnS, CdS, and FeS 2 during ion bombardment by 3 keV Ar + were detected by laser post-ionization followed by time-of-flight mass spectrometry. While metal atoms (Fe, Zn, Cd) and S 2 were the dominant species observed, substantial amounts of S, FeS, Zn 2 , ZnS, Cd 2 , and CdS were also detected. The experimental results demonstrate that molecules represent a larger fraction of the sputtered yield than was previously believed from secondary ion mass spectrometry experiments. In addition, the data suggest that the molecules are not necessarily formed from adjacent atoms in the solid and that a modified form of the recombination model could provide a mechanism for their formation

Internal hydration H{sub 2}/O{sub 2} 100 cm{sup 2} polymer electrolyte membrane fuel cell

Energy Technology Data Exchange (ETDEWEB)

Miachon, S [CEA, Dept. de Recherche Fondamentale sur la Matiere Condensee, SESAM/PCM, 38 - Grenoble (France); Aldebert, P [CEA, Dept. de Recherche Fondamentale sur la Matiere Condensee, SESAM/PCM, 38 - Grenoble (France)

1995-07-01

This work deals with a new arrangement of a polymer electrolyte membrane fuel cell (PEMFC) support which allows the operation of a 100 cm{sup 2} surface area fuel cell with cold and unhumidified gases. Hydrogen is not recycled. Both gases (pure hydrogen and oxygen) are heated and humidified internally, each one crossing a porous carbon block. This allows a simplified water management. Classical low platinum loading E-Tek{sup R} electrodes, hot-pressed on Nafion{sup R} 117 and 112 membranes, are used. Performances are then a little higher than those of comparable PEMFCs in the literature: 0.7 V at 0.7 A/cm{sup 2} for Nafion{sup R} 117, and 0.724 V at 1 A/cm{sup 2} for Nafion{sup R} 112, under 4/6 bar (absolute) of H{sub 2}/O{sub 2} at 100 C. The values of PEMFC resistance obtained in fitting the data were found to be R=0.254 (with Nafion{sup R} 117) and 0.108 {Omega} cm{sup 2} (with Nafion{sup R} 112). The membrane contribution to the cell resistance was then estimated to be R{sub m}=0.204 and 0.058 {Omega} cm{sup 2}, respectively (with Nafion{sup R} conductivity estimated at 0.103 S/cm at 100 C in working fuel cell conditions). This membrane is therefore the major contributor to the total cell resistance. (orig.)

(1S,3S,4S-tert-Butyl N-[1-benzyl-3-hydroxy-5-phenyl-4-(picolinamidopentyl]carbamate

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Jian-Feng Zheng

2008-07-01

Full Text Available The title compound, C29H35N3O4, was obtained by the reaction of (2S,4S,5S-tert-butyl N-(4-amino-1-benzyl-3-hydroxy-5-phenylpentylcarbamate and picolinic acid using oxalyl chloride as a chlorinating reagent to activate the carboxyl group. In the crystal structure there are two molecules in the asymmetric unit, which are aligned edge-to-face. In one molecule, the pyridyl ring forms a dihedral angle of 22.0 (1° with the phenyl ring of the terminal benzyl group and 14.3 (1° with the other phenyl ring; in the other molecule, the corresponding angles are 12.1 (1 and 10.6 (1°, respectively. The packing is stabilized by intermolecular hydrogen bonds and C—H...π interactions.

The elusive 2s3s1S level in B II

International Nuclear Information System (INIS)

Martinson, I; Awaya, Y; Ekberg, J O; Kink, I; Mannervik, S; Ryabtsev, A N

2003-01-01

It has been known for nearly 30 years that the theoretical and experimental values for the energy of the 2s3s 1 S level in singly ionized boron, B II, differ strongly. Since there is much better agreement for other B II levels, it has been concluded that the experimental value for 2s3s 1 S must be revised. Despite a number of recordings over the years of sliding-spark, hollow cathode and beam-foil spectra, this level has not been located. We have now performed another beam-foil experiment, using higher resolution and sensitivity than in most previous studies. By combining these new data with previous results, we have identified transitions from the 2s4p, 2s5p and 2p3s 1 P levels to 2s3s 1 S, the excitation energy (137 622 ± 3 cm -1 ) of which is now well established and in excellent agreement with theoretical predictions

Electrical conductivity of Sr{sub 2−x}VMoO{sub 6−y} (x = 0.0, 0.1, 0.2) double perovskites

Energy Technology Data Exchange (ETDEWEB)

Childs, Nicholas B.; Smith, Richard; Key, Camas [Department of Physics, EPS 264, Montana State University, Bozeman, Montana 59717 (United States); Weisenstein, Adam; Sofie, Stephen [Department of Mechanical Engineering, Roberts 220, Montana State University, Bozeman, Montana 59717 (United States)

2013-06-28

Electrical conductivity of Sr{sub 2-x}VMoO{sub 6-y} (x = 0.0, 0.1, 0.2) double perovskites has been investigated in a reducing atmosphere at temperatures up to 800 °C. This material has a key application in solid oxide fuel cell anodes as a mixed ion and electron conductor. A solid state synthesis technique was used to fabricate materials and crystal structure was verified through x-ray diffraction. Subsequent to conventional sintering in a reducing environment, elemental valence states were indentified through x-ray photoemission spectroscopy on the double perovskite material before and after annealing in a hydrogen environment. Samples exhibited metallic like conduction with electrical conductivities of 1250 S/cm (Sr{sub 2}VMoO{sub 6-y′}), 2530 S/cm (Sr{sub 1.8}VMoO{sub 6-y″}), and 3610 S/cm (Sr{sub 1.9}VMoO{sub 6-y‴}) at 800 °C in 5% H{sub 2}/95% N{sub 2}, with a substantial increase in conductivity upon cooling to room temperature. Room temperature electrical conductivity values for Sr{sub 1.9}VMoO{sub 6-y‴} make it a candidate as the highest electrically conductive oxide known. Highly insulating secondary surface phases, Sr{sub 3}V{sub 2}O{sub 8}, and SrMoO{sub 4}, begin to reduce at 400 °C in a hydrogen environment, as confirmed by X-ray photoemission and thermal gravimetric analysis. This reduction, from V{sup 5+} and Mo{sup 6+} to lower valence states, leads to a large increase in sample electrical conductivity.

Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study

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Amirali Abbasi

2017-01-01

Full Text Available The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT calculations. The results showed that the adsorption energies of H2S on the nanocomposites follow the order of 2N doped (Ti site>N-doped (Ti site>Undoped (Ti site. The structural properties including bond lengths, angles and adsorption energies and electronic properties in view of the projected density of states (PDOSs and molecular orbitals (MOs were analyzed in detail. The results indicated that the interaction between H2S molecule and N-doped TiO2/Au nanocomposite is stronger than that between H2S and undoped nanocomposite, suggesting that N-doping helps to strengthen the interaction of H2S with TiO2/Au nanocomposite. Mulliken population analysis was conducted to analyze the charge transfer between the nanocomposite and H2S molecule. Although H2S molecule has no significant interaction with undoped nanocomposite, it tends to be strongly adsorbed on the N-doped nanocomposite. The results also suggest that the two doped nitrogen atoms in TiO2 greatly strengthen the adsorption process, being a helpful procedure to help in the design and development of improved sensor devices for H2S detection.

Figure S1 Figure S2

Indian Academy of Sciences (India)

WINTEC

6.8. 7.0. 7.2. 7.4. 7.6. 7.8. 8.0. 8.2. 8.4. 8.6. 8.8 ppm. 0.0. 1.8. 9.7. 5.4. 6.9. 8.1. 9.0. 10.8. 3.2. 10.3. Figure S3. NMR titration of DAN-Ia acid with NDI at 30% MeOH in CDCl3. The numbers represent the mole ratios of the DAN-acid to the repeat unit.

Bis(2,2′-bipyridine[1,9-bis(diphenylphosphanyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium]ruthenium(II hexafluoridophosphate dibromide dichloromethane disolvate monohydrate

Directory of Open Access Journals (Sweden)

Alain Igau

2013-12-01

Full Text Available In the cation of the title complex, [Ru(C31H32N3P2(C10H8N22](PF6(Br2·2CH2Cl2·H2O, the ruthenium ion is coordinated in a distorted octahedral geometry by two 2,2′-bipyridine (bpy ligands and a chelating cationic N-diphenylphosphino-1,3,4,6,7,8-hexahydro-2-pyrimido[1,2-a]pyrimidine [(PPh22-hpp] ligand. The tricationic charge of the complex is balanced by two bromide and one hexafluoridophosphate counter-anions. The compound crystallized with two molecules of dichloromethane (one of which is equally disordered about a Cl atom and a water molecule. In the crystal, one of the Br anions bridges two water molecules via O—H...Br hydrogen bonds, forming a centrosymmetric diamond-shaped R42(8 motif. The cation and anions and the solvent molecules are linked via C—H...F, C—H...Br, C—H...Cl and C—H...O hydrogen bonds, forming a three-dimensional network.

Small molecule solution-processed bulk heterojunction solar cells with inverted structure using porphyrin donor

Science.gov (United States)

Yamamoto, Takaki; Hatano, Junichi; Nakagawa, Takafumi; Yamaguchi, Shigeru; Matsuo, Yutaka

2013-01-01

Utilizing tetraethynyl porphyrin derivative (TE-Por) as a small molecule donor material, we fabricated a small molecule solution-processed bulk heterojunction (BHJ) solar cell with inverted structure, which exhibited 1.6% power conversion efficiency (JSC (short-circuit current) = 4.6 mA/cm2, VOC (open-circuit voltage) = 0.90 V, and FF (fill factor) = 0.39) in the device configuration indium tin oxide/TiOx (titanium sub-oxide)/[6,6]-phenyl-C61-butyric acid methyl ester:TE-Por (5:1)/MoOx (molybdenum sub-oxide)/Au under AM1.5 G illumination at 100 mW/cm2. Without encapsulation, the small molecule solution-processed inverted BHJ solar cell also showed remarkable durability to air, where it kept over 73% of its initial power conversion efficiency after storage for 28 days under ambient atmosphere in the dark.

The crystal structures of 3-O-benzyl-1,2-O-isopropylidene-5-O-methanesulfonyl-6-O-triphenylmethyl-α-d-glucofuranose and its azide displacement product

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Zane Clarke

2018-06-01

Full Text Available The effect of different leaving groups on the substitution versus elimination outcomes with C-5 d-glucose derivatives was investigated. The stereochemical configurations of 3-O-benzyl-1,2-O-isopropylidene-5-O-methanesulfonyl-6-O-triphenylmethyl-α-d-glucofuranose, C36H38O8S (3 [systematic name: 1-[(3aR,5R,6S,6aR-6-benzyloxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl-2-(trityloxyethyl methanesulfonate], a stable intermediate, and 5-azido-3-O-benzyl-5-deoxy-1,2-O-isopropylidene-6-O-triphenylmethyl-β-l-idofuranose, C35H35N3O5 (4 [systematic name: (3aR,5S,6S,6aR-5-[1-azido-2-(trityloxyethyl]-6-benzyloxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole], a substitution product, were examined and the inversion of configuration for the azido group on C-5 in 4 was confirmed. The absolute structures of the molecules in the crystals of both compounds were confirmed by resonant scattering. In the crystal of 3, neighbouring molecules are linked by C—H...O hydrogen bonds, forming chains along the b-axis direction. The chains are linked by C—H...π interactions, forming layers parallel to the ab plane. In the crystal of 4, molecules are also linked by C—H...O hydrogen bonds, forming this time helices along the a-axis direction. The helices are linked by a number of C—H...π interactions, forming a supramolecular framework.

3-Nitro-phenol-1,3,5-triazine-2,4,6-tri-amine (2/1).

Science.gov (United States)

Sangeetha, V; Kanagathara, N; Chakkaravarthi, G; Marchewka, M K; Anbalagan, G

2013-06-01

The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitro-phenol mol-ecules. The mean planes of the 3-nitro-phenol mol-ecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, mol-ecules are linked via O-H⋯N, N-H⋯N and N-H⋯O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.9823 (9) Å].

"Switching on" the properties of single-molecule magnetism in triangular manganese(III) complexes.

Science.gov (United States)

Stamatatos, Theocharis C; Foguet-Albiol, Dolos; Lee, Sheng-Chiang; Stoumpos, Constantinos C; Raptopoulou, Catherine P; Terzis, Aris; Wernsdorfer, Wolfgang; Hill, Stephen O; Perlepes, Spyros P; Christou, George

2007-08-01

The reaction between oxide-centered, triangular [MnIII3O(O2CR)6(py)3](ClO4) (R = Me (1), Et (2), Ph (3)) compounds and methyl 2-pyridyl ketone oxime (mpkoH) affords a new family of Mn/carboxylato/oximato complexes, [MnIII3O(O2CR)3(mpko)3](ClO4) [R = Me (4), Et (5), and Ph (6)]. As in 1-3, the cations of 4-6 contain an [MnIII3(mu3-O)]7+ triangular core, but with each Mn2 edge now bridged by an eta1:eta1:mu-RCO2- and an eta1:eta1:eta1:mu-mpko- group. The tridentate binding mode of the latter causes a buckling of the formerly planar [MnIII3(mu3-O)]7+ core, resulting in a relative twisting of the three MnIII octahedra and the central O2- ion now lying approximately 0.3 A above the Mn3 plane. This structural distortion leads to ferromagnetic exchange interactions within the molecule and a resulting S = 6 ground state. Fits of dc magnetization data for 4-6 collected in the 1.8-10.0 K and 10-70 kG ranges confirmed S = 6 ground states, and gave the following D and g values: -0.34 cm(-1) and 1.92 for 4, -0.34 cm(-1) and 1.93 for 5, and -0.35 cm(-1) and 1.99 for 6, where D is the axial zero-field splitting (anisotropy) parameter. Complexes 4-6 all exhibit frequency-dependent out-of-phase (chi" M) ac susceptibility signals suggesting them possibly to be single-molecule magnets (SMMs). Relaxation rate vs T data for complex 4 down to 1.8 K obtained from the chi" M vs T studies were supplemented with rate vs T data measured to 0.04 K via magnetization vs time decay studies, and these were used to construct Arrhenius plots from which was obtained the effective barrier to relaxation (Ueff) of 10.9 K. Magnetization vs dc field sweeps on single-crystals of 4.3CH2Cl2 displayed hysteresis loops exhibiting steps due to quantum tunneling of magnetization (QTM). The loops were essentially temperature-independent below approximately 0.3 K, indicating only ground-state QTM between the lowest-lying Ms = +/-6 levels. Complexes 4-6 are thus confirmed as the first triangular SMMs. High

Large Mn25 single-molecule magnet with spin S = 51/2: magnetic and high-frequency electron paramagnetic resonance spectroscopic characterization of a giant spin state.

Science.gov (United States)

Murugesu, Muralee; Takahashi, Susumu; Wilson, Anthony; Abboud, Khalil A; Wernsdorfer, Wolfgang; Hill, Stephen; Christou, George

2008-10-20

The synthesis and structural, spectroscopic, and magnetic characterization of a Mn25 coordination cluster with a large ground-state spin of S = 51/2 are reported. Reaction of MnCl2 with pyridine-2,6-dimethanol (pdmH2) and NaN3 in MeCN/MeOH gives the mixed valence cluster [Mn25O18(OH)2(N3)12(pdm)6(pdmH)6]Cl2 (1; 6Mn(II), 18Mn(III), Mn(IV)), which has a barrel-like cage structure. Variable temperature direct current (dc) magnetic susceptibility data were collected in the 1.8-300 K temperature range in a 0.1 T field. Variable-temperature and -field magnetization (M) data were collected in the 1.8-4.0 K and 0.1-7 T ranges and fit by matrix diagonalization assuming only the ground state is occupied at these temperatures. The fit parameters were S = 51/2, D = -0.020(2) cm(-1), and g = 1.87(3), where D is the axial zero-field splitting parameter. Alternating current (ac) susceptibility measurements in the 1.8-8.0 K range and a 3.5 G ac field oscillating at frequencies in the 50-1500 Hz range revealed a frequency-dependent out-of-phase (chi(M)'') signal below 3 K, suggesting 1 to be a single-molecule magnet (SMM). This was confirmed by magnetization vs dc field sweeps, which exhibited hysteresis loops but with no clear steps characteristic of resonant quantum tunneling of magnetization (QTM). However, magnetization decay data below 1 K were collected and used to construct an Arrhenius plot, and the fit of the thermally activated region above approximately 0.5 K gave U(eff)/k = 12 K, where U(eff) is the effective relaxation barrier. The g value and the magnitude and sign of the D value were independently confirmed by detailed high-frequency electron paramagnetic resonance (HFEPR) spectroscopy on polycrystalline samples. The combined studies confirm both the high ground-state spin S = 51/2 of complex 1 and that it is a SMM that, in addition, exhibits QTM.

A high-resolution atlas of the infrared spectrum of the sun and the earth atmosphere from space. A compilation of ATMOS spectra of the region from 650 to 4800 cm-1 (2.3 to 16 microns). Volume 2: Stratosphere and mesosphere, 650 to 3350 cm-1

Science.gov (United States)

Farmer, Crofton B.; Norton, Robert H.

1989-01-01

During the period April 29 to May 2, 1985, the Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment was operated for the first time, as part of the Spacelab-3 payload of the shuttle Challenger. The principal purpose of this experiment was to study the distributions of the atmosphere's minor and trace molecular constituents. The instrument, a modified Michelson interferometer covering the frequency range from 600 to 5000/cm-1 at a spectral resolution of 0.01/cm-1, recorded infrared absorption spectra of the sun and of the earth's atmosphere at times close to entry into and exit from occultation by the earth's limb. Spectra were obtained that are free from absorptions due to constituents of the atmosphere (i.e., they are pure solar spectra), as well as spectra of the atmosphere itself, covering line-of-sight tangent altitudes that span the range from the lower thermosphere to the bottom of the troposphere. This atlas presents a compilation of these spectra arranged in a hardcopy format suitable for quick-look reference purposes. Volume 2 covers the stratosphere and mesosphere (i.e., tangent altitudes from 20 to 80 km) for frequencies from 650 to 3350/cm-1.

6d N=(1,0) theories on S{sup 1}/T{sup 2} and class S theories: part II

Energy Technology Data Exchange (ETDEWEB)

Ohmori, Kantaro; Shimizu, Hiroyuki [Department of Physics, Faculty of Science, University of Tokyo,Bunkyo-ku, Tokyo 133-0022 (Japan); Tachikawa, Yuji [Department of Physics, Faculty of Science, University of Tokyo,Bunkyo-ku, Tokyo 133-0022 (Japan); Institute for the Physics and Mathematics of the Universe, University of Tokyo,Kashiwa, Chiba 277-8583 (Japan); Yonekura, Kazuya [Institute for the Physics and Mathematics of the Universe, University of Tokyo,Kashiwa, Chiba 277-8583 (Japan); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States)

2015-12-21

We study the T{sup 2} compactification of a class of 6d N=(1,0) theories that is Higgsable to N=(2,0) theories. We show that the resulting 4d N=2 theory at the origin of the Coulomb branch and the parameter space is generically given by two superconformal matter sectors coupled by an infrared-free gauge multiplet and another conformal gauge multiplet. Our analysis utilizes the 5d theories obtained by putting the same class of 6d theories on S{sup 1}. Our class includes, among others, the 6d theories describing multiple M5 branes on an ALE singularity, and we analyze them in detail. The resulting 4d theory has manifestly both the SL(2,ℤ) and the full flavor symmetry. We also discuss in detail the special cases of 6d theories where the infrared-free gauge multiplet is absent. In an appendix, we give a field-theoretical argument for an F-theoretic constraint that forbids a particular 6d anomaly-free matter content, as an application of our analysis.

Synthesis, Molecular Structure and Characterization of Allylic Derivatives of 6-Amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]-triazin-8(7H-one

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Gene-Hsiang Lee

2006-06-01

Full Text Available 1-Allyl- (2 and 7-allyl-6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one (3 were obtained via the 18-crown-6-ether catalyzed room temperature reactionof 6-amino-3-methyl-1,2,4-triazolo[3,4-f][1,2,4]triazin-8(7H-one (1 with potassiumcarbonate and allyl bromide in dry acetone. The structures of these two derivatives wereverified by 2D-NMR measurements, including gHSQC and gHMBC measurements. Theminor compound 2 may possess aromatic character. A single crystal X-ray diffractionexperiment indicated that the major compound 3 crystallizes from dimethyl sulfoxide in themonoclinic space group P21/n and its molecular structure includes an attached dimethylsulfoxide molecule, resulting in the molecular formula C10H16N6O2S. Molecular structuresof 3 are linked by extensive intermolecular N-H···N hydrogen bonding [graph set C 1 (7]. 1Each molecule is attached to the dimethyl sulfoxide oxygen via N-H···O intermolecularhydrogen bonding. The structure is further stabilized by π-π stacking interactions.

The 590 cm-1 B_1g feature in underdoped Bi_2Sr_2CaCu_2O_8+δ

Science.gov (United States)

Hewitt, Kevin C.; Wang, N. L.; Irwin, J. C.; Pooke, D. M.; Pantoja, A. E.; Trodahl, H. J.

1999-05-01

Raman scattering studies have been performed on underdoped Bi_2Sr_2CaCu_2O_8+δ. In single crystals underdoped by oxygen removal, a 590 cm-1 peak is observed in the B_1g spectrum. The feature is observed to soften in frequency by 3.8% with isotopic exchange of ^16O by ^18O. In contrast, the 590 cm-1 peak is not observed in crystals underdoped by Y substitution which suggests that it corresponds to a disorder induced vibrational mode. We have also found that underdoping leads to a depletion of low energy spectral weight from regions of the Fermi surface located near the Brillouin zone axes.

Roll-coating fabrication of flexible large area small molecule solar cells with power conversion efficiency exceeding 1%

DEFF Research Database (Denmark)

Liu, Wenqing; Liu, Shiyong; Zawacka, Natalia Klaudia

2014-01-01

All solution-processed flexible large area small molecule bulk heterojunction solar cells were fabricated via roll-coating technology. Our devices were produced from slot-die coating on a lab-scale mini roll-coater under ambient conditions without the use of spin-coating or vacuum evaporation.......01%, combined with an open circuit voltage of 0.73 V, a short-circuit current density of 3.13 mA cm (2) and a fill factor of 44% were obtained for the device with SM1, which was the first example reported for efficient roll-coating fabrication of flexible large area small molecule solar cells with PCE exceeding...... methods. Four diketopyrrolopyrrole based small molecules (SMs 1-4) were utilized as electron donors with (6,6)phenyl- C61-butyric acid methyl ester as an acceptor and their photovoltaic performances based on roll-coated devices were investigated. The best power conversion efficiency (PCE) of 1...

On the 590cm-1 B1g feature in underdoped Bi2Sr2CaCu2O8+delta

OpenAIRE

Hewitt, Kevin C.; Wang, N. L.; Irwin, J. C.; Pooke, D. M.; Pantoja, A. E.; Trodahl, H. J.

1999-01-01

Raman scattering studies have been performed on underdoped Bi2Sr2CaCu2O8+delta. In single crystals underdoped by oxygen removal, a 590 cm-1 peak is observed in the B1g spectrum. The feature is observed to soften in frequency by 3.8% with isotopic exchange for 16-O by 18-O. In contrast, the 590cm-1 peak is not observed in crystals underdoped by Y substitution which suggests that it correspond to a disorder induced vibrational mode. We have also found that underdoping leads to a depletion of lo...

Aqua(dicyanamido{μ-6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato}copper(IIsodium(I

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Yong-Miao Shen

2009-04-01

Full Text Available The molecule of the title compound, [CuNa(C18H18N2O4(C2N3(H2O], is almost planar, the maximum deviation from the molecular plane being 0.48 (4 Å. The coordination environment of the Cu2+ ion is distorted square-planar and it is N2O2-chelated by the Schiff base ligand. The Na+ cation has a distorted octahedral environment defined by the four O atoms of the 6,6′-dimethoxy-2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolate ligand, a water ligand and a dicyanamide anion.

Increase in IL-6, TNF-a, and MMP-9, but not sICAM-1, concentrations depends on exercise duration

DEFF Research Database (Denmark)

Reihmane, Dace; Jurka, Antra; Tretjakovs, Peteris

2013-01-01

), tumour necrosis factor-α (TNF-α), soluble form of intercellular adhesion molecule-1 (sICAM-1), and matrix metalloproteinase-9 (MMP-9) was studied in 22 half-marathon (HM) and 18 marathon (M) male amateur runners who completed their exercise task in 1.8 ± 0.2 (mean ± standard deviation) and 3.6 ± 0.4 h...

Selected ion flow tube studies of S2+ reactions with a series of organic molecules

Science.gov (United States)

Decker, Brian K.; Adams, Nigel G.

1997-11-01

A selected ion flow tube (SIFT) has been used to study the reactions of S2+ with a series of organic molecules (as well as H2, CO, NH3, NO and NO2). These include the hydrocarbons, C2H4, C2H6, CH2CCH2, CH3CHCH2 and C3H8; alcohols and thiols, CH3OH, C2H5OH, CH3SH and C2H5SH; ethers (CH3)2O and (C2H5)2O; aldehydes and ketones, CH3CHO, C2H5CHO and (CH3)2CO; and carboxylic acids and esters, HCO2H, HCO2CH3, HCO2C2H5, CH3CO2H, CH3CO2CH3, CH3CO2C2H5, C2H5CO2H, C2H5CO2CH3 and C2H5CO2C2H5. The rate coefficients are generally close to the collisional values, with exceptions among the reactions involving the smaller molecules. Most prevalent are abstraction reactions leading to formation of the thiosulfeno radical, HS2, or its protonated form; three-body associations; and channels leading to formation of the acetyl and propionyl cations, CH3CO+ and C2H5CO+, respectively. Only in reactions involving the alkenes is cleavage of the S---S bond of S2+ observed. The isomeric molecules in the data set generally react very differently, as would be expected from reactivity controlled by the position and complexity of the functional groups. The data are discussed in terms of reaction mechanisms, thermodynamics, and implications for interstellar chemistry.

2-Hydroxybenzoic acid–purin-6-amine (3/1

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Lian-cai Du

2009-08-01

Full Text Available In the title 3:1 adduct, 3C7H6O3·C5H5N5, an intramolecular O—H...O hydrogen bond occurs in each of the three 2-hydroxybenzoic acid molecules. In the crystal, the components are linked by N—H...O and O—H...N hydrogen bonds.

Bis(hydroxyammonium hexachloridoplatinate(IV–18-crown-6 (1/2

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Evgeny Bulatov

2014-01-01

Full Text Available In the title complex, (NH3OH2[PtCl6]·2C12H24O6, the PtIV atom is coordinated by six chloride anions in a slightly distorted octahedral geometry. The Pt—Cl bond lengths are comparable to those reported for other hexachloridoplatinate(IV species. The hydroxyammonium groups act as linkers between the [PtCl6]2− anion and the crown ether molecules. The anion is linked to two hydroxyammonium cations via O—H...Cl hydrogen bonds and each hydroxyammonium moiety is linked to a crown ether molecule by hydrogen bonds between ammonium H atoms and 18-crown-6 O atoms. The crown ether molecules have the classic crown shape in which all O atoms are located in the inner part of the crown ether ring and all –CH2– groups are turned to the outside.

Exotic helium molecules; Molecules exotiques d'helium

Energy Technology Data Exchange (ETDEWEB)

Portier, M

2007-12-15

We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}P{sub 0}) molecule, or a {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 {+-} 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime {tau} = (1.4 {+-} 0.3) {mu}s is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

Density functional theory investigation of the magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl

International Nuclear Information System (INIS)

Zou Weidong; Liu Zuli; Wu Minghu; Yao Kailun

2004-01-01

An accurate full-potential density-functional method is used to study the mechanism of the origin of magnetism and of the magnetic interactions in 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA). The results shown that because of the spin polarization effect and the spin exchange coupling interactions of these atoms, the net spin magnetic moment is formed in the molecule and the spontaneous magnetic moments for the TTTA mainly come from N 1 , S 1 , S 2 atoms and the N 2 , N 3 and S 3 atoms give a little contribution to the magnetism. Our results also revealed that there exists ferromagnetic interaction in the intramolecular of TTTA

Fast magnetization tunneling in tetranickel(II) single-molecule magnets.

Science.gov (United States)

Yang, En-Che; Wernsdorfer, Wolfgang; Zakharov, Lev N; Karaki, Yoshitomo; Yamaguchi, Akira; Isidro, Rose M; Lu, Guo-Di; Wilson, Samuel A; Rheingold, Arnold L; Ishimoto, Hidehiko; Hendrickson, David N

2006-01-23

A series of Ni(4) cubane complexes with the composition [Ni(hmp)(ROH)Cl](4) complexes 1-4 where R= -CH(3) (complex 1), -CH(2)CH(3) (complex 2), -CH(2)CH(2)(C(4)H(9)) (complex 3), -CH(2)CH(2)CH(2)(C(6)H(11)) (complex 4), hmp(-) is the anion of 2-hydroxymethylpyridine, t-Buhmp(-) is the anion of 4-tert-butyl-2-hydroxymethylpyridine, and dmb is 3,3-dimethyl-1-butanol] and [Ni(hmp)(dmb)Br](4) (complex 5) and [Ni(t-Buhmp)(dmb)Cl](4) (complex 6) were prepared. All six complexes were characterized by dc magnetic susceptibility data to be ferromagnetically coupled to give an S = 4 ground state with significant magnetoanisotropy (D approximately equal to -0.6 cm(-1)). Magnetization hysteresis measurements carried out on single crystals of complexes 1-6 establish the single-molecule magnet (SMM) behavior of these complexes. The exchange bias observed in the magnetization hysteresis loops of complexes 1 and 2 is dramatically decreased to zero in complex 3, where the bulky dmb ligand is employed. Fast tunneling of magnetization is observed for the high-symmetry (S(4) site symmetry) Ni(4) complexes in the crystal of complex 3, and the tunneling rate can even be enhanced by destroying the S(4) site symmetry, as is the case for complex 4, where there are two crystallographically different Ni(4) molecules, one with C(2) and the other with C(1) site symmetry. Magnetic ordering temperatures due to intermolecular dipolar and magnetic exchange interactions were determined by means of very low-temperature ac susceptibility measurements; complex 1 orders at 1100 mK, complex 3 at 290 mK, complex 4 at approximately 80 mK, and complex 6 at lower temperatures for those complexes with the bulkiest ligands.

Crystal structure of tetrabutylammonium bromide–1,2-diiodo-3,4,5,6-tetrafluorobenzene–dichloromethane (2/2/1

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Jasmine Viger-Gravel

2015-05-01

Full Text Available The crystallization of a 1:1 molar solution of 1,2-diiodo-3,4,5,6-tetrafluorobenzene (o-DITFB and tetrabutylammonium bromide (n-Bu4NBr from dichloromethane yielded pure white crystals of a halogen-bonded compound, C16H36N+·Br−·C6F4I2·0.5CH2Cl2 or [(n-Bu4NBr(o-DITFB]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt–cocrystal solvate. The asymmetric unit contains one molecule of solvent, two o-DITFB molecules, two cations (n-Bu4N+ and two crystallographically distinct bromide ions [θI...Br-...I = 144.18 (1 and 135.35 (1°]. The bromide ion is a bidentate halogen-bond acceptor which interacts with two covalently bonded iodines (i.e. halogen-bond donors, resulting in a one-dimensional polymeric zigzag chain network approximately along the a axis. The observed short contacts and angles are characteristic of the non-covalent interaction [dC—I...Br = 3.1593 (4–3.2590 (5 Å; θC—I...Br = 174.89 (7 and 178.16 (7°]. It is noted that iodine acts as both a halogen-bond donor and a weak CH hydrogen-bond acceptor, while the bromide ions act as acceptors for weak CH hydrogen bonds and halogen bonds.

Long-term impact of radiation on plasma concentrations of cytokines (IL-1 and IL-6) and adhesion molecules (ICAM-1 and P-selectin) in Chernobyl clean-up workers from Latvia

International Nuclear Information System (INIS)

Kurjane, N.; Kirsfinks, M.; Hagina, E.; Socnevs, A.

2001-01-01

Study was undertaken to evaluate plasma concentrations of interleukin-1beta (IL-1), interleukin-6 (IL-6), and adhesion molecules such as intercellular adhesion molecule-1 (ICAM-1) and P-selectin in persons who participated in the clean-up work of the Chernobyl NPP explosion aftereffects. 40 Chernobyl clean-up workers suffering from most common neurological diseases - polyneuropathy and encephalopathy, and 40 healthy blood donors were analyzed for plasma levels of IL-6, IL1-β, sICAM-1 and sP-selectin 13 years after the accident. The documented external radiation dosage to the investigated Chernobyl clean-up workers was exposed from 0,009 to 0,28 Gy. Significantly elevated plasma concentrations of IL-6 and P-selectin but not of IL-1β were found in Chernobyl clean-up labourers as compared to those in healthy blood donors. (p<0.01). There was no obvious association of cytokine and adhesion molecule levels with radiation doses, as individuals working in the Chernobyl area in 1986 at a time when the external radiation exposure was higher revealed similar plasma concentrations if compared to those of a later period of time (1987-1990). (authors)

An electrochemical study of the systems Li1+-xV2O4 and Li1-xVO2 (0≤x≤1)

International Nuclear Information System (INIS)

De Picciotto, L.A.; Thackeray, M.M.; Pistoia, G.

1988-01-01

Electrochemical properties of the systems Li 1±x V 2 O 4 (0≤x≤1), Li 1-x VO 2 (0≤x 2 O 4 is reversible, which confirms that lithium may be cycled, topotactically, in and out of the Li 1+x V 2 O 4 spinel structure. Delithiation of the LiV 2 O 4 spinel is irreversible; during this process the vanadium ions migrate through the oxide layers. This results in a defect rocksalt phase, which can, in turn, be relithiated by a different mechanism. Lithium extraction for the layered compound LiVO 2 yields a structure similar to the delithiated LiV 2 O 4 product. The spinel-derived compounds Li 1 +-x/V 2 O 4 (0 -3 Ω -1 cm -1 at x=0 and 10 -6 Ω -1 cm -1 at x=1. Lithium diffusion rates in Li 1±x V 2 O 4 samples increase with lithiation from D=4x10 -10 cm 2 /s in LiV 2 O 4 to D=6x10 -8 cm 2 /s in Li 2 V 2 O 4 . Intermediate values of D are obtained in the delithiated compound Li 0.28 V 2 O 4 and in the layered oxide LiVO 2 ; significantly lower values of D, viz. 1x10 -11 cm 2 /s and 4x10 -11 cm 2 /s , are found in the spinels LiMn 2 O 4 and Fe 3 O 4 respectively. 28 refs.; 5 figs.; 1 table

Vibrations and reorientations of H2O molecules in [Sr(H2O)6]Cl2 studied by Raman light scattering, incoherent inelastic neutron scattering and proton magnetic resonance.

Science.gov (United States)

Hetmańczyk, Joanna; Hetmańczyk, Lukasz; Migdał-Mikuli, Anna; Mikuli, Edward; Florek-Wojciechowska, Małgorzata; Harańczyk, Hubert

2014-04-24

Vibrational-reorientational dynamics of H2O ligands in the high- and low-temperature phases of [Sr(H2O)6]Cl2 was investigated by Raman Spectroscopy (RS), proton magnetic resonance ((1)H NMR), quasielastic and inelastic incoherent Neutron Scattering (QENS and IINS) methods. Neutron powder diffraction (NPD) measurements, performed simultaneously with QENS, did not indicated a change of the crystal structure at the phase transition (detected earlier by differential scanning calorimetry (DSC) at TC(h)=252.9 K (on heating) and at TC(c)=226.5K (on cooling)). Temperature dependence of the full-width at half-maximum (FWHM) of νs(OH) band at ca. 3248 cm(-1) in the RS spectra indicated small discontinuity in the vicinity of phase transition temperature, what suggests that the observed phase transition may be associated with a change of the H2O reorientational dynamics. However, an activation energy value (Ea) for the reorientational motions of H2O ligands in both phases is nearly the same and equals to ca. 8 kJ mol(-1). The QENS peaks, registered for low temperature phase do not show any broadening. However, in the high temperature phase a small QENS broadening is clearly visible, what implies that the reorientational dynamics of H2O ligands undergoes a change at the phase transition. (1)H NMR line is a superposition of two powder Pake doublets, differentiated by a dipolar broadening, suggesting that there are two types of the water molecules in the crystal lattice of [Sr(H2O)6]Cl2 which are structurally not equivalent average distances between the interacting protons are: 1.39 and 1.18 Å. However, their reorientational dynamics is very similar (τc=3.3⋅10(-10) s). Activation energies for the reorientational motion of these both kinds of H2O ligands have nearly the same values in an experimental error limit: and equal to ca. 40 kJ mole(-1). The phase transition is not seen in the (1)H NMR spectra temperature dependencies. Infrared (IR), Raman (RS) and inelastic

Crystal structure of (1S,2R-2-hydroxy-1,2-diphenylethan-1-aminium (S-2-azaniumylbutanedioate monohydrate

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Isao Fujii

2017-12-01

Full Text Available The title diastereomeric salt, formed between 2-amino-1,2-diphenylethanol (ADE and aspartic acid (ASP, C14H16NO+·C4H6NO4−·H2O, crystallizes as a monohydrate. The 1,2-diphenylethyl group in the cation has a cis conformation, and the aspartic acid anion is in the zwitterionic form. In the crystal, the ASP anions are linked via N—H...O hydrogen bonds to form a 21 helix along the b-axis direction. The helices are linked by the ADE cations via O—H...O and N—H...O hydrogen bonds, forming layers parallel to the bc plane. There are channels in the layers that are occupied by water molecules, which link to both the anions and cations via Owater—H...O and N—H...Owater hydrogen bonds. There are also C—H...O and C—H...π interactions present within the layers.

Small molecule inhibitors block Gas6-inducible TAM activation and tumorigenicity.

Science.gov (United States)

Kimani, Stanley G; Kumar, Sushil; Bansal, Nitu; Singh, Kamalendra; Kholodovych, Vladyslav; Comollo, Thomas; Peng, Youyi; Kotenko, Sergei V; Sarafianos, Stefan G; Bertino, Joseph R; Welsh, William J; Birge, Raymond B

2017-03-08

TAM receptors (Tyro-3, Axl, and Mertk) are a family of three homologous type I receptor tyrosine kinases that are implicated in several human malignancies. Overexpression of TAMs and their major ligand Growth arrest-specific factor 6 (Gas6) is associated with more aggressive staging of cancers, poorer predicted patient survival, acquired drug resistance and metastasis. Here we describe small molecule inhibitors (RU-301 and RU-302) that target the extracellular domain of Axl at the interface of the Ig-1 ectodomain of Axl and the Lg-1 of Gas6. These inhibitors effectively block Gas6-inducible Axl receptor activation with low micromolar IC 50s in cell-based reporter assays, inhibit Gas6-inducible motility in Axl-expressing cell lines, and suppress H1299 lung cancer tumor growth in a mouse xenograft NOD-SCIDγ model. Furthermore, using homology models and biochemical verifications, we show that RU301 and 302 also inhibit Gas6 inducible activation of Mertk and Tyro3 suggesting they can act as pan-TAM inhibitors that block the interface between the TAM Ig1 ectodomain and the Gas6 Lg domain. Together, these observations establish that small molecules that bind to the interface between TAM Ig1 domain and Gas6 Lg1 domain can inhibit TAM activation, and support the further development of small molecule Gas6-TAM interaction inhibitors as a novel class of cancer therapeutics.

4-Hydroxy-6-methyl-3-[3-(thiophen-2-ylacryloyl]-2H-pyran-2-one

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Salima Thabti

2013-04-01

Full Text Available The title compound, C13H10O4S, crystallizes with two molecules in the asymmetric unit in which the rings make dihedral angles of 3.9 (1 and 6.0 (1°; this planarity is due in part to the presence of an intramolecular O—H...O hydrogen bond, which generates an S(6 ring in each molecule. Both molecules represent E isomers with respect to the central C=C bond. In the crystal, molecules are linked by C—H...O interactions into a three-dimensional network.

Molecular eigenstate spectroscopy: Application to the intramolecular dynamics of some polyatomic molecules in the 3000 to 7000 cm{sup {minus}1} region

Energy Technology Data Exchange (ETDEWEB)

Perry, D.S. [Univ. of Akron, OH (United States)

1993-12-01

Intramolecular vibrational redistribution (IVR) appears to be a universal property of polyatomic molecules in energy regions where the vibrational density of states is greater than about 5 to 30 states per cm{sup {minus}1}. Interest in IVR stems from its central importance to the spectroscopy, photochemistry, and reaction kinetics of these molecules. A bright state, {var_phi}{sub s}, which may be a C-H stretching vibration, carries the oscillator strength from the ground state. This bright state may mix with bath rotational-vibrational levels to form a clump of molecular eigenstates, each of which carries a portion of the oscillator strength from the ground state. In this work the authors explicitly resolve transitions to each of these molecular eigenstates. Detailed information about the nature of IVR is contained in the frequencies and intensities of the observed discrete transitions. The primary goal of this research is to probe the coupling mechanisms by which IVR takes place. The most fundamental distinction to be made is between anharmonic coupling which is independent of molecular rotation and rotationally-mediated coupling. The authors are also interested in the rate at which IVR takes place. Measurements are strictly in the frequency domain but information is obtained about the decay of the zero order state, {var_phi}{sub s}, which could be prepared in a hypothetical experiment as a coherent excitation of the clump of molecular eigenstates. As the coherent superposition dephases, the energy would flow from the initially prepared mode into nearby overtones and combinations of lower frequency vibrational modes. The decay of the initially prepared mode is related to a pure sequence infrared absorption spectrum by a Fourier transform.

Diaquabis[2,6-bis(4H-1,2,4-triazol-4-ylpyridine-κN2]bis(selenocyanato-κNcobalt(II

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Yuan-Yuan Liu

2012-08-01

Full Text Available In the title compound, [Co(NCSe2(C9H7N72(H2O2], the Co2+ cation is coordinated by two selenocyanate anions, two 2,6-bis(4H-1,2,4-triazol-4-ylpyridine ligands and two water molecules within a slightly distorted N4O2 octahedron. The asymmetric unit consists of one Co2+ cation, which is located on a center of inversion, as well as one selenocyanate anion, one 2,6-bis(4H-1,2,4-triazol-4-ylpyridine ligand and one water molecule in general positions. Intermolecular O—H...N hydrogen bonds join the complex molecules into layers parallel to the bc plane. The layers are linked by C—H...N and C—H...Se hydrogen bonds into a three-dimensional supramolecular architecture.

Electron attachment to the SF{sub 6} molecule

Energy Technology Data Exchange (ETDEWEB)

Smirnov, B. M., E-mail: bmsmirnov@gmail.com; Kosarim, A. V. [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

2015-09-15

Various models for transition between electron and nuclear subsystems are compared in the case of electron attachment to the SF{sub 6} molecule. Experimental data, including the cross section of electron attachment to this molecule as a function of the electron energy and vibrational temperature, the rate constants of this process in swarm experiments, and the rates of the chemionization process involving Rydberg atoms and the SF{sub 6} molecule, are collected and treated. Based on the data and on the resonant character of electron capture into an autodetachment ion state in accordance with the Breit–Wigner formula, we find that intersection of the molecule and negative ion electron terms proceeds above the potential well bottom of the molecule with the barrier height 0.05–0.1 eV, and the transition between these electron terms has both the tunnel and abovebarrier character. The limit of small electron energies e for the electron attachment cross section at room vibrational temperature takes place at ε ≪ 2 meV, while in the range 2 meV ≪ ε ≪ 80 meV, the cross section is inversely proportional to ε. In considering the attachment process as a result of the interaction between the electron and vibrational degrees of freedom, we find the coupling factor f between them to be f = aT at low vibrational temperatures T with a ≈ 3 × 10{sup −4} K{sup −1}. The coupling factor is independent of the temperature at T > 400 K.

Ribosomal Protein S6 Kinase (RSK-2 as a central effector molecule in RON receptor tyrosine kinase mediated epithelial to mesenchymal transition induced by macrophage-stimulating protein

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Zhang Rui-Wen

2011-05-01

Full Text Available Abstract Background Epithelial to mesenchymal transition (EMT occurs during cancer cell invasion and malignant metastasis. Features of EMT include spindle-like cell morphology, loss of epithelial cellular markers and gain of mesenchymal phenotype. Activation of the RON receptor tyrosine kinase by macrophage-stimulating protein (MSP has been implicated in cellular EMT program; however, the major signaling determinant(s responsible for MSP-induced EMT is unknown. Results The study presented here demonstrates that RSK2, a downstream signaling protein of the Ras-Erk1/2 pathway, is the principal molecule that links MSP-activated RON signaling to complete EMT. Using MDCK cells expressing RON as a model, a spindle-shape based screen was conducted, which identifies RSK2 among various intracellular proteins as a potential signaling molecule responsible for MSP-induced EMT. MSP stimulation dissociated RSK2 with Erk1/2 and promoted RSK2 nuclear translocation. MSP strongly induced RSK2 phosphorylation in a dose-dependent manner. These effects relied on RON and Erk1/2 phosphorylation, which is significantly potentiated by transforming growth factor (TGF-β1, an EMT-inducing cytokine. Specific RSK inhibitor SL0101 completely prevented MSP-induced RSK phosphorylation, which results in inhibition of MSP-induced spindle-like morphology and suppression of cell migration associated with EMT. In HT-29 cancer cells that barely express RSK2, forced RSK2 expression results in EMT-like phenotype upon MSP stimulation. Moreover, specific siRNA-mediated silencing of RSK2 but not RSK1 in L3.6pl pancreatic cancer cells significantly inhibited MSP-induced EMT-like phenotype and cell migration. Conclusions MSP-induced RSK2 activation is a critical determinant linking RON signaling to cellular EMT program. Inhibition of RSK2 activity may provide a therapeutic opportunity for blocking RON-mediated cancer cell migration and subsequent invasion.

Light-induced nitrous acid (HONO) production from NO2 heterogeneous reactions on household chemicals

Science.gov (United States)

Gómez Alvarez, Elena; Sörgel, Matthias; Gligorovski, Sasho; Bassil, Sabina; Bartolomei, Vincent; Coulomb, Bruno; Zetzsch, Cornelius; Wortham, Henri

2014-10-01

Nitrous acid (HONO) can be generated in various indoor environments directly during combustion processes or indirectly via heterogeneous NO2 reactions with water adsorbed layers on diverse surfaces. Indoors not only the concentrations of NO2 are higher but the surface to volume (S/V) ratios are larger and therefore the potential of HONO production is significantly elevated compared to outdoors. It has been claimed that the UV solar light is largely attenuated indoors. Here, we show that solar light (λ > 340 nm) penetrates indoors and can influence the heterogeneous reactions of gas-phase NO2 with various household surfaces. The NO2 to HONO conversion mediated by light on surfaces covered with domestic chemicals has been determined at atmospherically relevant conditions i.e. 50 ppb NO2 and 50% RH. The formation rates of HONO were enhanced in presence of light for all the studied surfaces and are determined in the following order: 1.3·109 molecules cm-2 s-1 for borosilicate glass, 1.7·109 molecules cm-2 s-1 for bathroom cleaner, 1.0·1010 molecules cm-2 s-1 on alkaline detergent (floor cleaner), 1.3·1010 molecules cm-2 s-1 for white wall paint and 2.7·1010 molecules cm-2 s-1 for lacquer. These results highlight the potential of household chemicals, used for cleaning purposes to generate HONO indoors through light-enhanced NO2 heterogeneous reactions. The results obtained have been applied to predict the timely evolution of HONO in a real indoor environment using a dynamic mass balance model. A steady state mixing ratio of HONO has been estimated at 1.6 ppb assuming a contribution from glass, paint and lacquer and considering the photolysis of HONO as the most important loss process.

Measurement of the surface-enhanced coherent anti-Stokes Raman scattering (SECARS) due to the 1574 cm(-1) surface-enhanced Raman scattering (SERS) mode of benzenethiol using low-power (CW diode lasers.

Science.gov (United States)

Aggarwal, Roshan L; Farrar, Lewis W; Greeneltch, Nathan G; Van Duyne, Richard P; Polla, Dennis L

2013-02-01

The surface-enhanced coherent anti-Stokes Raman scattering (SECARS) from a self-assembled monolayer (SAM) of benzenethiol on a silver-coated surface-enhanced Raman scattering (SERS) substrate has been measured for the 1574 cm(-1) SERS mode. A value of 9.6 ± 1.7×10(-14) W was determined for the resonant component of the SECARS signal using 17.8 mW of 784.9 nm pump laser power and 7.1 mW of 895.5 nm Stokes laser power; the pump and Stokes lasers were polarized parallel to each other but perpendicular to the grooves of the diffraction grating in the spectrometer. The measured value of resonant component of the SECARS signal is in agreement with the calculated value of 9.3×10(-14) W using the measured value of 8.7 ± 0.5 cm(-1) for the SERS linewidth Γ (full width at half-maximum) and the value of 5.7 ± 1.4×10(-7) for the product of the Raman cross section σSERS and the surface concentration Ns of the benzenethiol SAM. The xxxx component of the resonant part of the third-order nonlinear optical susceptibility |3 χxxxx((3)R)| for the 1574 cm(-1) SERS mode has been determined to be 4.3 ± 1.1×10(-5) cm·g(-1)·s(2). The SERS enhancement factor for the 1574 cm(-1) mode was determined to be 3.6 ± 0.9×10(7) using the value of 1.8×10(15) molecules/cm(2) for Ns.

2-[(2,4,4,6,6-Pentachloro-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinin-2-ylazanidyl]pyridinium

Directory of Open Access Journals (Sweden)

Safaa A. Ahmed

2012-02-01

Full Text Available The title compound, C5H5Cl5N5P3, crystallizes as a zwitterion in which the pyridine N atom is protonated. An S(6 ring motif is formed via an intramolecular C—H...N hydrogen bond. The triazatriphosphinine ring adopts an envelope conformation, with one N atom displaced by 0.145 (1 Å from the other atoms. In the crystal, N—H...N and C—H...N hydrogen bonds link the molecules into centrosymmetric dimers containing one R22(7 ring motif and two R22(8 ring motifs.

Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of a potential chemotherapeutic agent 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile.

Science.gov (United States)

Sert, Yusuf; Al-Turkistani, Abdulghafoor A; Al-Deeb, Omar A; El-Emam, Ali A; Ucun, Fatih; Çırak, Çağrı

2014-01-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized potential chemotherapeutic agent namely, 6-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09 W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Copyright © 2013 Elsevier B.V. All rights reserved.

2,2,3,3,5,5,6,6-Octa-p-tolyl-1,4-dioxa-2,3,5,6-tetragermacyclohexane dichloromethane disolvate

Directory of Open Access Journals (Sweden)

Monika L. Amadoruge

2009-09-01

Full Text Available The title compound, C56H56Ge4O2·2CH2Cl2 or Tol8Ge4O2·2CH2Cl2 (Tol = p-CH3C6H4, was obtained serendipitously during the attempted synthesis of a branched oligogermane from Tol3GeNMe2 and PhGeH3. The molecule contains an inversion center in the middle of the Ge4O2 ring which is in a chair conformation. The Ge—Ge bond distance is 2.4418 (5 Å and the Ge—O bond distances are 1.790 (2 and 1.785 (2 Å. The torsion angles within the Ge4O2 ring are −56.7 (1 and 56.1 (1° for the Ge—Ge—O—Ge angles and −43.9 (1° for the O—Ge—Ge—O angle.

Adsorption of gas molecules on Cu impurities embedded monolayer MoS{sub 2}: A first- principles study

Energy Technology Data Exchange (ETDEWEB)

Zhao, B.; Li, C.Y. [Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072 (China); Liu, L.L. [Key Lab for Special Functional Materials of Ministry of Eduaction, Henan Province, Henan University, Kaifeng 475004 (China); Zhou, B.; Zhang, Q.K. [Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072 (China); Chen, Z.Q., E-mail: chenzq@whu.edu.cn [Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan 430072 (China); Tang, Z., E-mail: ztang@ee.ecnu.edu.cn [Key Laboratory of Polar Materials and Devices, Ministry of Education of China, East China Normal University, Shanghai 200241 (China)

2016-09-30

Highlights: • Embedded Cu atom is strongly constrained on the sulfur vacancy of monolayer MoS{sub 2}. • Transition-metal Cu atom can break the chemical inactivation of MoS{sub 2} surface. • MoS{sub 2}-Cu system is a promising for future application in gas molecules sensing. - Abstract: Adsorption of small gas molecules (O{sub 2}, NO, NO{sub 2} and NH{sub 3}) on transition-metal Cu atom embedded monolayer MoS{sub 2} was investigated by first-principles calculations based on the density-functional theory (DFT). The embedded Cu atom is strongly constrained on the sulfur vacancy of monolayer MoS{sub 2} with a high diffusion barrier. The stable adsorption geometry, charge transfer and electronic structures of these gas molecules on monolayer MoS{sub 2} embedded with transition-metal Cu atom are discussed in detail. It is found that the monolayer MoS{sub 2} with embedded Cu atom can effectively capture these gas molecules with high adsorption energy. The NH{sub 3} molecule acts as electron donor after adsorption, which is different from the other gas molecules (O{sub 2}, NO, and NO{sub 2}). The results suggest that MoS{sub 2}-Cu system may be promising for future applications in gas molecules sensing and catalysis, which is similar to those of the transition-metal embedded graphene.

Emissions in potassium vapour under 4S1/2-7S1/2 two-photon nsec excitation

International Nuclear Information System (INIS)

Pentaris, D.; Chatzikyriakos, G.; Armyras, A.; Efthimiopoulos, T.

2010-01-01

The two-photon excitation of 4S 1/2 -7S 1/2 transition of potassium atoms is studied. Several coherent emissions and processes are possible, such as parametric four-wave (PFWM), parametric six-wave (PSWM) mixing and competition with the stimulated hyper Raman (SHRS) and the amplified spontaneous emission (ASE). The radiations at the transitions 6P 3/2,1/2 -4S 1/2 , 6S 1/2 -4P 3/2,1/2 and 5P 3/2,1/2 -4S 1/2 are emitted only in the forward direction (indicating a parametric process), while the radiation at the transition 4P 3/2,1/2 -4S 1/2 is emitted in the forward and in the backward direction, indicating an ASE process.

11.72-sq cm Active-Area Wafer Interconnected PiN Diode Pulsed at 64 kA Dissipates 382 J and Exhibits an Action of 1.7 MA(sup 2)-s

Science.gov (United States)

2012-01-30

calculated action exceeded 1.7 MA2 -s. Preliminary efforts on high voltage diode interconnection have produced quarter wafer interconnected PiN...was packaged in a “hockey-puck” configuration and pulsed to 64 kA, dissipating 382 J with a calculated action exceeding 1.7 MA2 -s. II. FULL...epitaxial layers are utilized. 11.72-cm2 Active-area Wafer Interconnected PiN Diode pulsed at 64 kA dissipates 382 J and exhibits an action of 1.7 MA2 -s

Magnetic Trapping and Coherent Control of Laser-Cooled Molecules

Science.gov (United States)

Williams, H. J.; Caldwell, L.; Fitch, N. J.; Truppe, S.; Rodewald, J.; Hinds, E. A.; Sauer, B. E.; Tarbutt, M. R.

2018-04-01

We demonstrate coherent microwave control of the rotational, hyperfine, and Zeeman states of ultracold CaF molecules, and the magnetic trapping of these molecules in a single, selectable quantum state. We trap about 5 ×103 molecules for almost 2 s at a temperature of 70 (8 ) μ K and a density of 1.2 ×105 cm-3. We measure the state-specific loss rate due to collisions with background helium.

Magnetic properties of 1 : 4 complexes of CoCl2 and pyridines carrying carbenes (S(0) = 4/2, 6/2, and 8/2) in diluted frozen solution; influence of carbene multiplicity on heterospin single-molecule magnets.

Science.gov (United States)

Karasawa, Satoru; Nakano, Kimihiro; Tanokashira, Jun-ichi; Yamamoto, Noriko; Yoshizaki, Takahito; Koga, Noboru

2012-11-28

The microcrystalline sample of a parent complex, [CoCl(2)(py)(4)], showed a single-molecule magnet (SMM) behavior with an effective activation barrier, U(eff)/k(B), of 16 K for reversal of the magnetism in the presence of a dc field of 3 kOe. Pyridine ligands having 2-4 diazo moieties, DYpy; Y = 2, 3l, 3b, and 4, were prepared and confirmed to be quintet, septet, septet, and nonet in the ground state, respectively, after irradiation. The 1 : 4 complexes, CoCl(2)(DYpy)(4); Y = 2, 3l, 3b, and 4 in frozen solutions after irradiation showed the magnetic behaviors of SMMs with total spin multiplicity, S(total) = 17/2, 25/2, 25/2, and 33/2, respectively. Hysteresis loops depending on the temperature were observed and the values of coercive force, H(c), at 1.9 K were 12, 8.4, 11, and 8.1 kOe for CoCl(2)(CYpy)(4); Y = 2, 3l, 3b, and 4, respectively. In dynamic magnetic susceptibility experiments, ac magnetic susceptibility data obeyed the Arrhenius law to give U(eff)/k(B) values of 94, 92, 93, and 87 K for CoCl(2)(CYpy)(4); Y = 2, 3l, 3b, and 4, respectively, while the relaxation times for CoCl(2)(CYpy)(4); Y = 2 and 3l, obtained by dc magnetization decay in the range of 3.5-1.9 K slightly deviated downward from Arrhenius plots on cooling. The dynamic magnetic behaviors for CoCl(2)(CYpy)(4) including [CoCl(2)(py)(4)] and CoCl(2)(C1py)(4) suggested that the generated carbenes interacted with the cobalt ion to increase the relaxation time, τ(q), due to the spin quantum tunneling magnetization, which became larger with increasing S(total) of the complex.

4-CM2 CuInGaSe2 based solar cells

International Nuclear Information System (INIS)

Devaney, W.E.; Stewart, J.M.; Chen, W.S.

1990-01-01

This paper reports that polycrystalline thin-film solar cells with the structure ZnO/CdZnS/CuInGaSe 2 have been fabricated with larger single cell areas than have been previously reported. A cell of area 4-cm 2 has been made with an Am1.5, 100 mW/cm 2 total area conversion efficiency of (11.1% 912.0% active area) and AMO conversion efficiency of 10.0% (10.9% active area). The CuInGaSe 2 layer had a gallium to indium ratio of 0.26:0.74 with a band gap of approximately 1.15 eV. The cells use an isolated tab design for the negative (grid) contact, demonstrating the ability to pattern the semiconductor layers. Such CuInGaSe 2 based cells may be suitable both for large area terrestrial applications and for single-junction space cell applications

Synthesis of 1,3-bis(organylchalcogeno)propanes and 1,2-dichalcogenolanes having different chalcogen atoms in the molecule; Sintez 1,3-bis(organilkhal'kogeno)propanov i 1,2-dikhal'kogenolanov s razlichnymi atomami khal'kogenov v molekule

Energy Technology Data Exchange (ETDEWEB)

Elaev, A V; Grabel' nykh, V A; Russavskaya, N V; Klyba, L V; Zhanchipova, E R; Levanova, E P; Sukhomazova, Eh N; Albanov, A I; Mamaseva, T V; Korchevin, N A [SO RAN, Irkutskij Inst. Khimii im. A.E. Favorskogo, Irkutsk (Russian Federation)

2007-01-15

Oligomeric trimethylene dichalcogenides and the corresponding 1,2-dichalcogenolanes having both similar and different chalcogen atoms in the molecule were synthesized by reactions of 1-bromo-3-chloropropanes with two elemental chalcogens (S, Se; S, Te; Se, Te) activated by the system hydrazine hydrate-alkali. Reductive cleavage of the oligomeric products in the system hydrazine hydrate-alkali, followed by alkylation with methyl io or ethyl bromide gave 1,3-bis(alkylchalcogeno)propanes. The latter were also obtained from the corresponding dialkyl dichalcogenides and 1-bromo-3-chloropropane in the alkaline reducing systemRuss.

Exotic helium molecules; Molecules exotiques d'helium

Energy Technology Data Exchange (ETDEWEB)

Portier, M

2007-12-15

We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}P{sub 0}) molecule, or a {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 {+-} 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime {tau} = (1.4 {+-} 0.3) {mu}s is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

Magnesium hexafluoridozirconates MgZrF{sub 6}.5H{sub 2}O, MgZrF{sub 6}.2H{sub 2}O, and MgZrF{sub 6}. Structures, phase transitions, and internal mobility of water molecules

Energy Technology Data Exchange (ETDEWEB)

Gerasimenko, Andrey V.; Gaivoronskaya, Kseniya A.; Slobodyuk, Arseny B.; Didenko, Nina A. [Institute of Chemistry, Russian Academy of Sciences, Vladivostok (Russian Federation)

2017-12-04

The MgZrF{sub 6}.nH{sub 2}O (n = 5, 2 and 0) compounds were studied by the methods of X-ray diffraction and {sup 19}F, MAS {sup 19}F, and {sup 1}H NMR spectroscopy. At room temperature, the compound MgZrF{sub 6}.5H{sub 2}O has a monoclinic C-centered unit cell and is composed of isolated chains of edge-sharing ZrF{sub 8} dodecahedra reinforced with MgF{sub 2}(H{sub 2}O){sub 4} octahedra and uncoordinated H{sub 2}O molecules and characterized by a disordered system of hydrogen bonds. In the temperature range 259 to 255 K, a reversible monoclinic <-> two-domain triclinic phase transition is observed. The phase transition is accompanied with ordering of hydrogen atoms positions and the system of hydrogen bonds. The structure of MgZrF{sub 6}.2H{sub 2}O comprises a three-dimensional framework consisting of chains of edge-sharing ZrF{sub 8} dodecahedra linked to each other through MgF{sub 4}(H{sub 2}O){sub 2} octahedra. The compound MgZrF{sub 6} belongs to the NaSbF{sub 6} type and is built from regular ZrF{sub 6} and MgF{sub 6} octahedra linked into a three-dimensional framework through linear Zr-F-Mg bridges. The peaks in {sup 19}F MAS spectra were attributed to the fluorine structural positions. The motions of structural water molecules were studied by variable-temperature {sup 1}H NMR spectroscopy. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione by Raman and FT-IR spectroscopy and DFT calculations

Science.gov (United States)

de Toledo, T. A.; da Silva, L. E.; Teixeira, A. M. R.; Freire, P. T. C.; Pizani, P. S.

2015-07-01

In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm-1 and 400 to 4000 cm-1, respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED).

Poly[[tetraaqua(μ3-naphthalene-1,6-disulfonato-κ4O1:O6,O6′:O6′′strontium(II] monohydrate

Directory of Open Access Journals (Sweden)

Shan Gao

2011-12-01

Full Text Available In the crystal structure of the polymeric title compound, {[Sr(C10H6O6S2(H2O4]·H2O}n, the naphthalene-1,6-disulfonate dianion uses one –SO3 unit to O,O′-chelate to an SrII cation and its third O atom to bind to another SrII cation. The other –SO3 unit binds to yet another SrII atom. The four coordinated water molecules are monodentate but one is disordered over two positions in a 1:1 ratio. The μ3-bonding mode of the dianion generates a polymeric three-dimensional network; the network is consolidated by O—H...O hydrogen bonds. The SrII cation exists in an undefined eight-coordinate environment.

Observation of the strongest 5s2 5p6 5d-(5s2 5p5 5d6s+5s25p6 7p) transitions in Au XI to Bi XV ions

International Nuclear Information System (INIS)

Churilov, S.S.; Joshi, Y.N.

2001-01-01

The spectra of gold till bismuth were studied in the 90-135 A region. Nine most intense lines belonging to the 5s 2 5p 6 5d-5s 2 5p 5 5d6s array were identified in Au XI to Bi XV ions. The 5s 2 5p 6 7p 2 P 3/2,1/2 levels in Au XI and the 5s 2 5p 6 7p 2 P 3/2 level in Hg XII were also identified. The observed wavelengths and intensities agree quite well with the Hartree-Fock calculations. (orig.)

Unraveling the Raman Enhancement Mechanism on 1T'-Phase ReS2 Nanosheets.

Science.gov (United States)

Miao, Peng; Qin, Jing-Kai; Shen, Yunfeng; Su, Huimin; Dai, Junfeng; Song, Bo; Du, Yunchen; Sun, Mengtao; Zhang, Wei; Wang, Hsing-Lin; Xu, Cheng-Yan; Xu, Ping

2018-04-01

2D transition metal dichalcogenides materials are explored as potential surface-enhanced Raman spectroscopy substrates. Herein, a systematic study of the Raman enhancement mechanism on distorted 1T (1T') rhenium disulfide (ReS 2 ) nanosheets is demonstrated. Combined Raman and photoluminescence studies with the introduction of an Al 2 O 3 dielectric layer unambiguously reveal that Raman enhancement on ReS 2 materials is from a charge transfer process rather than from an energy transfer process, and Raman enhancement is inversely proportional while the photoluminescence quenching effect is proportional to the layer number (thickness) of ReS 2 nanosheets. On monolayer ReS 2 film, a strong resonance-enhanced Raman scattering effect dependent on the laser excitation energy is detected, and a detection limit as low as 10 -9 m can be reached from the studied dye molecules such as rhodamine 6G and methylene blue. Such a high enhancement factor achieved through enhanced charge interaction between target molecule and substrate suggests that with careful consideration of the layer-number-dependent feature and excitation-energy-related resonance effect, ReS 2 is a promising Raman enhancement platform for sensing applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Novel Synthesis and Anti-HIV-1 Activity of 2-Arylthio-6-benzyl-2,3-dihydro-1H-pyrimidin-4-ones (Aryl S-DABOs)

DEFF Research Database (Denmark)

Aly, Youssef L.; Pedersen, Erik Bjerreg.; La Colla, Paolo

2007-01-01

The synthesis and the anti-HIV-1 activity of a series of 2-arylthio-6-benzyl-2,3-dihydro-1H-pyrimidin-4-ones (aryl S-DABOs) are reported. These compounds were synthesized via a coupling reaction of the corresponding 6-benzyl-2-thiouracils with aryl iodides in the presence of neocuproine hydrate...

Activated endothelial interleukin-1beta, -6, and -8 concentrations and intercellular adhesion molecule-1 expression are attenuated by lidocaine.

LENUS (Irish Health Repository)

Lan, Wei

2012-02-03

Endothelial cells play a key role in ischemia reperfusion injury. We investigated the effects of lidocaine on activated human umbilical vein endothelial cell (HUVEC) interleukin (IL)-1beta, IL-6, and IL-8 concentrations and intercellular adhesion molecule-1 (ICAM-1) expression. HUVECs were pretreated with different concentrations of lidocaine (0 to 0.5 mg\\/mL) for 60 min, thereafter tumor necrosis factor-alpha was added at a concentration of 2.5 ng\\/mL and the cells incubated for 4 h. Supernatants were harvested, and cytokine concentrations were analyzed by enzyme-linked immunosorbent assay. Endothelial ICAM-1 expression was analyzed by using flow cytometry. Differences were assessed using analysis of variance and post hoc unpaired Student\\'s t-test where appropriate. Lidocaine (0.5 mg\\/mL) decreased IL-1beta (1.89 +\\/- 0.11 versus 4.16 +\\/- 1.27 pg\\/mL; P = 0.009), IL-6 (65.5 +\\/- 5.14 versus 162 +\\/- 11.5 pg\\/mL; P < 0.001), and IL-8 (3869 +\\/- 785 versus 14,961 +\\/- 406 pg\\/mL; P < 0.001) concentrations compared with the control. IL-1beta, IL-6, and IL-8 concentrations in HUVECs treated with clinically relevant plasma concentrations of lidocaine (0.005 mg\\/mL) were similar to control. ICAM-1 expression on lidocaine-treated (0.05 mg\\/mL) HUVECs was less than on controls (198 +\\/- 52.7 versus 298 +\\/- 50.3; Mean Channel Fluorescence; P < 0.001). Activated endothelial IL-1beta, IL-6, and IL-8 concentrations and ICAM-1 expression are attenuated only by lidocaine at concentrations larger than clinically relevant concentrations.

Investigations of the trend followed in heat capacity of Re_6UO_1_2 (s) along lanthanide series

International Nuclear Information System (INIS)

Sahu, Manjulata; Saxena, M.K.; Rawat, Deepak; Dash, Smruti

2017-01-01

The compound RE_6UO_1_2 (s) (RE = Ho, Er, Tm, Yb and Lu) was synthesized by complex polymerisation method and characterised using X-ray diffraction (XRD). Heat capacity measurements of RE_6UO_1_2 (s) were performed with heat flux-type differential scanning calorimeter in the temperature range of 300-870 K. The trend in heat capacity along the rare earth series was proposed for RE_6UO_1_2 (s) and thermodynamic functions were generated. (author)

Pressure-induced magnetic collapse and metallization of TlF e1.6S e2

Science.gov (United States)

Naumov, P. G.; Filsinger, K.; Shylin, S. I.; Barkalov, O. I.; Ksenofontov, V.; Qi, Y.; Palasyuk, T.; Schnelle, W.; Medvedev, S. A.; Greenblatt, M.; Felser, C.

2017-08-01

The crystal structure, magnetic ordering, and electrical resistivity of TlF e1.6S e2 were studied at high pressures. Below ˜7 GPa , TlF e1.6S e2 is an antiferromagnetically ordered semiconductor with a ThC r2S i2 -type structure. The insulator-to-metal transformation observed at a pressure of ˜7 GPa is accompanied by a loss of magnetic ordering and an isostructural phase transition. In the pressure range ˜7.5 -11 GPa a remarkable downturn in resistivity, which resembles a superconducting transition, is observed below 15 K. We discuss this feature as the possible onset of superconductivity originating from a phase separation in a small fraction of the sample in the vicinity of the magnetic transition.

Molecular magnetism of M6 hexagon ring in D(3d) symmetric [(MCl)6(XW9O33)2](12-) (M = Cu(II) and Mn(II), X = Sb(III) and As(III)).

Science.gov (United States)

Yamase, Toshihiro; Ishikawa, Hirofumi; Abe, Hiroko; Fukaya, Keisuke; Nojiri, Hiroyuki; Takeuchi, Hideo

2012-04-16

Ferromagnetic [n-BuNH(3)](12)[(CuCl)(6)(SbW(9)O(33))(2)]·6H(2)O (1) and antiferromagnetic [n-BuNH(3)](12)[(MnCl)(6)(AsW(9)O(33))(2)]·6H(2)O (4) have been synthesized and structurally and magnetically characterized. Two complexes are structural analogues of [n-BuNH(3)](12)[(CuCl)(6)(AsW(9)O(33))(2)]·6H(2)O (2) and [n-BuNH(3)](12)[(MnCl)(6)(SbW(9)O(33))(2)]·6H(2)O (3) with their ferromagnetic interactions, first reported by us in 2006. (1) When variable temperature (T) direct current (dc) magnetic susceptibility (χ(M)) data are analyzed with the isotropic exchange Hamiltonian for the magnetic exchange interactions, χ(M)T vs T curves fitted by a full matrix diagonalization (for 1) and by the Kambe vector coupling method/Van Vleck's approximation (for 4) yield J = +29.5 and -0.09 cm(-1) and g = 2.3 and 1.9, respectively. These J values were significantly distinguished from +61.0 and +0.14 cm(-1) for 2 and 3, respectively. The magnetization under the pulsed field (up to 10(3) T/s) at 0.5 K exhibits hysteresis loops in the adiabatic process, and the differential magnetization (dM/dB) plots against the pulsed field display peaks characteristic of resonant quantum tunneling of magnetization (QTM) at Zeeman crossed fields, indicating single-molecule magnets for 1-3. High-frequency ESR (HFESR) spectroscopy on polycrystalline samples provides g(∥) = 2.30, g(⊥) = 2.19, and D = -0.147 cm(-1) for 1 (S = 3 ground state), g(∥) = 2.29, g(⊥) = 2.20, and D = -0.145 cm(-1) for 2 (S = 3), and g(∥) = 2.03 and D = -0.007 cm(-1) for 3 (S = 15). An attempt to rationalize the magnetostructural correlation among 1-4, the structurally and magnetically modified D(3d)-symmetric M (=Cu(II) and Mn(II))(6) hexagons sandwiched by two diamagnetic α-B-[XW(9)O(33)](9-) (X = Sb(III) and As(III)) ligands through M-(μ(3)-O)-W linkages, is made. The strongest ferromagnetic coupling for the Cu(6) hexagon of 2, the structure of which approximately provides the Cu(6)(μ(3)-O)(12

Crystal structure of cyclo-tris(μ-3,4,5,6-tetrafluoro-o-phenylene-κ2C1:C2trimercury–tetracyanoethylene (1/1

Directory of Open Access Journals (Sweden)

Raúl Castañeda

2015-11-01

Full Text Available The title compound, [Hg3(C6F43]·C6N4, contains one molecule of tetracyanoethylene B per one molecule of mercury macrocycle A, i.e., A•B, and crystallizes in the monoclinic space group C2/c. Macrocycle A and molecule B both occupy special positions on a twofold rotation axis and the inversion centre, respectively. The supramolecular unit [A•B] is built by the simultaneous coordination of one of the nitrile N atoms of B to the three mercury atoms of the macrocycle A. The Hg...N distances range from 2.990 (4 to 3.030 (4 Å and are very close to those observed in the related adducts of the macrocycle A with other nitrile derivatives. The molecule of B is almost perpendicular to the mean plane of the macrocycle A at the dihedral angle of 88.20 (5°. The donor–acceptor Hg...N interactions do not affect the C[triple-bond]N bond lengths [1.136 (6 and 1.140 (6 Å]. The trans nitrile group of B coordinates to another macrocycle A, forming an infinite mixed-stack [A•B]∞ architecture toward [101]. The remaining N atoms of two nitrile groups of B are not engaged in any donor–acceptor interactions. In the crystal, the mixed stacks are held together by intermolecular C—F...C[triple-bond]N secondary interactions [2.846 (5–2.925 (5 Å].

Regioselective intramolecular ring closure of 2-amino-6-bromo-2,6-dideoxyhexono-1,4-lactones to 5- or 6-membered iminuronic acid analogues:synthesis of 1-deoxymannojirimycin and 2,5-dideoxy-2,5-imino-D-glucitol

DEFF Research Database (Denmark)

Malle, Birgitte Mølholm; Lundt, Inge; Wrodnigg, Tanja M.

2008-01-01

closure took place by 5-exo attack on the 5,6-epoxide leading to 2,5-dideoxy-2,5-imino-L-gulonic acid (9b), which was reduced to 2,5-dideoxy-2,5-imino-D-glucitol (9c). The method was further applied to 2-amino-6-bromo-2,6-dideoxy-D-galacto- as well as D-talo-1,4-lactones (14 and 15). However, only......-galacto- as well as L-talo-2-amino-6-bromo-2,6-dideoxy-1,4-lactones ent-14 and ent-15, reacted accordingly to give the D-galacto- and L-altro-1,5-iminuronic acid mimetics, (2S,3S,4R,5S)-3,4,5-trihydroxypipecolic acid (2,6-dideoxy-2,6-imino-L-galactonic acid, ent-16) and (2R,3S,4R,5S)-3,4,5-trihydroxypipecolic...

1,6-Bis[(2,2′:6′,2′′-terpyridin-4′-yloxy]hexane

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Varvara I. Nikolayenko

2012-07-01

Full Text Available The molecule of the title compound, C36H32N6O2, lies about an inversion center, located at the mid-point of the central C—C bond of the diether bridge. The terminal pyridine rings form dihedral angles of 4.67 (7 and 26.23 (7° with the central ring. In the crystal, weak C—H...N and C—H...O interactions link the molecules into a three-dimensional network.

6-Bromo-1,3-di-2-propynyl-1H-imidazo[4,5-b]pyridin-2(3H-one

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S. Dahmani

2010-04-01

Full Text Available The room-temperature reaction of propargyl bromide and 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one in dimethylformamide yields the title compound, C12H8BrN3O, which features nitrogen-bound propynyl substituents. The imidazopyridine fused ring is almost planar (r.m.s. deviation = 0.011 Å; the propynyl chains point in opposite directions relative to the fused ring. One acetylenic H atom is hydrogen bonded to the carbonyl O atom of an inversion-related molecule, forming a dimer; adjacent dimers are linked by a second acetylene–pyridine C—H...N interaction, forming a layer motif.

Dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate

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Deming Zhao

2010-04-01

Full Text Available The title compound, C10H10O6, was obtained from an esterification reaction of 2,6-dihydroxyterephthalic acid and methanol. In the molecular structure, all of the C atoms are nearly coplanar. The two hydroxy groups have C2 symmetry. Intramolecular O—H...O hydrogen bonds are observed. In the crystal, weak O—H...O interactions link the molecules.

Atmospheric chemistry of CF3CF═CH2 and (Z)-CF3CF═CHF: Cl and NO3 rate coefficients, Cl reaction product yields, and thermochemical calculations.

Science.gov (United States)

Papadimitriou, Vassileios C; Lazarou, Yannis G; Talukdar, Ranajit K; Burkholder, James B

2011-01-20

Rate coefficients, k, for the gas-phase reactions of Cl atoms and NO(3) radicals with 2,3,3,3-tetrafluoropropene, CF(3)CF═CH(2) (HFO-1234yf), and 1,2,3,3,3-pentafluoropropene, (Z)-CF(3)CF═CHF (HFO-1225ye), are reported. Cl-atom rate coefficients were measured in the fall-off region as a function of temperature (220-380 K) and pressure (50-630 Torr; N(2), O(2), and synthetic air) using a relative rate method. The measured rate coefficients are well represented by the fall-off parameters k(0)(T) = 6.5 × 10(-28) (T/300)(-6.9) cm(6) molecule(-2) s(-1) and k(∞)(T) = 7.7 × 10(-11) (T/300)(-0.65) cm(3) molecule(-1) s(-1) for CF(3)CF═CH(2) and k(0)(T) = 3 × 10(-27) (T/300)(-6.5) cm(6) molecule(-2) s(-1) and k(∞)(T) = 4.15 × 10(-11) (T/300)(-0.5) cm(3) molecule(-1) s(-1) for (Z)-CF(3)C═CHF with F(c) = 0.6. Reaction product yields were measured in the presence of O(2) to be (98 ± 7)% for CF(3)C(O)F and (61 ± 4)% for HC(O)Cl in the CF(3)CF═CH(2) reaction and (108 ± 8)% for CF(3)C(O)F and (112 ± 8)% for HC(O)F in the (Z)-CF(3)CF═CHF reaction, where the quoted uncertainties are 2σ (95% confidence level) and include estimated systematic errors. NO(3) reaction rate coefficients were determined using absolute and relative rate methods. Absolute measurements yielded upper limits for both reactions between 233 and 353 K, while the relative rate measurements yielded k(3)(295 K) = (2.6 ± 0.25) × 10(-17) cm(3) molecule(-1) s(-1) and k(4)(295 K) = (4.2 ± 0.5) × 10(-18) cm(3) molecule(-1) s(-1) for CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF, respectively. The Cl-atom reaction with CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF leads to decreases in their atmospheric lifetimes and global warming potentials and formation of a chlorine-containing product, HC(O)Cl, for CF(3)CF═CH(2). The NO(3) reaction has been shown to have a negligible impact on the atmospheric lifetimes of CF(3)CF═CH(2) and (Z)-CF(3)CF═CHF. The energetics for the reaction of Cl, NO(3), and OH with CF

Crystal structure of 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-a]quinoxalin-11-ium bromide monohydrate

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Md. Serajul Haque Faizi

2015-11-01

Full Text Available In the title hydrated salt, C12H8Br2N3O+·Br−·H2O, which was synthesized by the reaction of the pyridine derivative Schiff base N1,N4-bis(pyridine-2-ylmethylenebenzene-1,4-diamine with bromine, the asymmetric unit contains a 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-a]quinoxalin-11-ium cation, with a protonated pyridine moiety, a bromide anion and a water molecule of solvation. The cation is non-planar with the dibromo-substituted benzene ring, forming dihedral angles of 24.3 (4 and 11.5 (4° with the fused pyridine and pyrazine ring moieties, respectively. In the crystal, the cations are linked through a centrosymmetric hydrogen-bonded cyclic R42(8 Br2(H2O2 unit by N—H...Br, N—H...O and O—H...Br hydrogen bonds, forming one-dimensional ribbons extending along b, with the planes of the cations lying parallel to (100.

Theoretical understanding on the v(1)-SO4(2-) band perturbed by the formation of magnesium sulfate ion pairs.

Science.gov (United States)

Zhang, Hao; Zhang, Yun-Hong; Wang, Feng

2009-02-01

The factors determining the spectroscopic characteristics of the v(1)-SO4(2-) band of the MgSO4 ion pairs are discussed via ab initio calculation, including coupling effect, hydrogen bonding effect, and direct contact effect of Mg2+ with SO4(2-). With the calculation of the heavy water hydrated contact ion pairs (CIP), the overlap between the librations of water and the v(1)-SO4(2-) band can be separated, and thus the coupling effect is abstracted, and this coupling effect leads to a blue shift for the v(1)-SO4(2-) band of 5.6 cm(-1) in the monodentate CIP and 3.6 cm(-1) in the bidentate CIP. The hydrogen bonding between each water molecule without relation to Mg2+ and the sulfate ion makes the v(1)-SO4(2-) band blue shift of 3.7 cm(-1). When the outer-sphere water around Mg2+ are hydrogen bonded between SO4(2-) and Mg2+, it will make the largest disturbance to the v(1)-SO4(2-) band. Moreover, the inner-sphere water can affect the v(1)-SO4(2-) band conjunct with the direct contact of Mg2+ with SO4(2-), showing a blue shift of 14.4 cm(-1) in the solvent-shared ion pair, 22.6 cm(-1) in the monodentate CIP, 4.3 cm(-1) in the bidentate CIP, and 21.4 cm(-1) in the tridentate CIP. At last, the Raman spectral evolution in the efflorescence production process is tried to be rationalized. The shoulder at 995 cm(-1) is attributed to the monodentate CIP with 2-3 outer-sphere water molecules, whereas the new peak at 1021 cm(-1) at high concentration is assigned to the formation of aqueous triple ion.

Widely bandgap tunable amorphous Cd–Ga–O oxide semiconductors exhibiting electron mobilities ≥10 cm{sup 2 }V{sup −1 }s{sup −1}

Energy Technology Data Exchange (ETDEWEB)

Yanagi, Hiroshi, E-mail: hyanagi@yamanashi.ac.jp [Graduate Faculty of Interdisciplinary Research, University of Yamanashi, 4-4-37 Takeda, Kofu, Yamanashi 400-8510 (Japan); Sato, Chiyuki; Kimura, Yota [Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi, 4-4-37 Takeda, Kofu, Yamanashi 400-8510 (Japan); Suzuki, Issei; Omata, Takahisa [Division of Material and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan); Kamiya, Toshio [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Materials Research Center for Element Strategy, Tokyo Institute of Technology, Mailbox S2-16, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Hosono, Hideo [Materials and Structures Laboratory, Tokyo Institute of Technology, Mailbox R3-4, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Materials Research Center for Element Strategy, Tokyo Institute of Technology, Mailbox S2-16, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan); Frontier Research Center, Tokyo Institute of Technology, Mailbox S2-16, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 (Japan)

2015-02-23

Amorphous oxide semiconductors exhibit large electron mobilities; however, their bandgaps are either too large for solar cells or too small for deep ultraviolet applications depending on the materials system. Herein, we demonstrate that amorphous Cd–Ga–O semiconductors display bandgaps covering the entire 2.5–4.3 eV region while maintaining large electron mobilities ≥10 cm{sup 2 }V{sup −1 }s{sup −1}. The band alignment diagram obtained by ultraviolet photoemission spectroscopy and the bandgap values reveal that these semiconductors form type-II heterojunctions with p-type Cu{sub 2}O, which is suitable for solar cells and solar-blind ultraviolet sensors.

3-Diazo-N-[(2S-1-hydroxypropan-2-yl]-2-oxopropanamide

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Xiao-na Chen

2011-05-01

Full Text Available In the title compound, C6H9N3O3, the 3-diazo-2-oxopropanamide section of the molecule is nearly planar, with a maximum deviation of 0.025 (1 Å from the mean plane of its constituent atoms. The diazo C=N=N angle is 178.0 (3°. In the crystal, pairs of intermolecular O—H...O and N—H...O hydrogen bonds link the molecules into infinite double chains along the [100] direction. The double chains are additionally stabilized by weak C—H...O contacts with C...O distances of 3.039 (3 Å. Neighboring double chains in turn interact with each other through π–π stacking interactions [centroid–centroid distance of the 3-diazo-2-oxopropanamide units = 3.66 (6 Å] to form infinite stacks along the b axis. Molecules from neighboring stacks interdigitate with each other in the c-axis direction, thus leading to an interwoven three-dimensional network held together by O—H...O, N—H...O and C—H...O interactions and π–π stacking.

Fourier transform infrared spectroscopy of D212CO in the 2500-4500 cm-1 region and the first rovibrational analysis of its v2 = 2 state

Science.gov (United States)

A'dawiah, Rabia'tul; Tan, T. L.; Ng, L. L.

2018-03-01

A low-resolution (0.5 cm-1) Fourier transform infrared (FTIR) spectrum of formaldehyde-d2 (D212CO) in the 2500-4500 cm-1 region was recorded to study the combination bands in this region. The bands ν2 +ν4,ν2 +ν6 , ν2 +ν3 , ν1 +ν2 , ν2 +ν5 , 3ν3 , 2ν2 and 2ν5 were identified and their band centers (with an uncertainty of ± 0.1 cm-1) and band types were determined. Furthermore, the high-resolution FTIR spectrum of the 2ν2 overtone band (3315-3440 cm-1) of D212CO was recorded at an unapodized resolution of 0.0063 cm-1 and its infrared lines were analyzed. A total of 970 rovibrational transitions have been assigned and fitted up to J‧ = 35 and Ka‧ = 14 using the Watson's A-reduced Hamiltonian in the Ir representation. Upper state (v2 = 2) rovibrational constants inclusive of three rotational and five quartic centrifugal distortion constants were accurately determined for the first time. The band center of the 2ν2 band was determined as 3385.200666 ± 0.000035 cm-1. The rms deviation of the rovibrational fit was 0.00093 cm-1. From the fitting of 451 ground state combination differences (GSCDs) of D212CO which were derived from the infrared transitions of the 2ν2 band of this work, together with 360 microwave frequencies from a previous study, new and accurate ground state constants of D212CO up to three octic terms were obtained. The combination and overtone bands and the newly assigned high-resolution infrared lines of the 2ν2 band in the 2500-4500 cm-1 region can be used to detect D212CO in this infrared region. In addition, the results derived from this study give information on the rovibrational molecular structure of D212CO.

ICLAS of water in the 770 nm transparency window (12 746-13 558 cm-1). Comparison with current experimental and calculated databases

International Nuclear Information System (INIS)

Campargue, A.; Mikhailenko, S.; Liu, A.W.

2008-01-01

The absorption spectrum of water vapor has been investigated by intracavity laser spectroscopy (ICLAS) in the 12 746-13 558 cm -1 spectral region corresponding to an interesting transparency window of the atmosphere, partly obscured by the A band of molecular oxygen. The achieved sensitivity-in the order of α min ∼10 -9 cm -1 -has allowed one to measure 1062 water lines with intensities ranging from 1.6x10 -28 to 2.35x10 -24 cm/molecule at 296 K. A total of 169 new and improved energy levels belonging to 21 vibrational states could be determined from 374 newly measured transitions. The retrieved experimental line list is compared with the spectra calculated by Schwenke and Partridge, and Barber and Tennyson. Comparison with the available experimental databases shows that the obtained results represent a significant improvement of the knowledge of the water absorption in the considered region, in particular in the region of the oxygen A band

Reactive carbon-chain molecules: synthesis of 1-diazo-2,4-pentadiyne and spectroscopic characterization of triplet pentadiynylidene (H-C[triple bond]C-:C-C[triple bond]C-H).

Science.gov (United States)

Bowling, Nathan P; Halter, Robert J; Hodges, Jonathan A; Seburg, Randal A; Thomas, Phillip S; Simmons, Christopher S; Stanton, John F; McMahon, Robert J

2006-03-15

1-Diazo-2,4-pentadiyne (6a), along with both monodeuterio isotopomers 6b and 6c, has been synthesized via a route that proceeds through diacetylene, 2,4-pentadiynal, and 2,4-pentadiynal tosylhydrazone. Photolysis of diazo compounds 6a-c (lambda > 444 nm; Ar or N2, 10 K) generates triplet carbenes HC5H (1) and HC5D (1-d), which have been characterized by IR, EPR, and UV/vis spectroscopy. Although many resonance structures contribute to the resonance hybrid for this highly unsaturated carbon-chain molecule, experiment and theory reveal that the structure is best depicted in terms of the dominant resonance contributor of penta-1,4-diyn-3-ylidene (diethynylcarbene, H-C[triple bond]C-:C-C[triple bond]C-H). Theory predicts an axially symmetric (D(infinity h)) structure and a triplet electronic ground state for 1 (CCSD(T)/ANO). Experimental IR frequencies and isotope shifts are in good agreement with computed values. The triplet EPR spectrum of 1 (absolute value(D/hc) = 0.6157 cm(-1), absolute value(E/hc) = 0.0006 cm(-1)) is consistent with an axially symmetric structure, and the Curie law behavior confirms that the triplet state is the ground state. The electronic absorption spectrum of 1 exhibits a weak transition near 400 nm with extensive vibronic coupling. Chemical trapping of triplet HC5H (1) in an O2-doped matrix affords the carbonyl oxide 16 derived exclusively from attack at the central carbon.

Extended fenske-hall calculation of inner-shell binding energies using ( Z + 1)-bazis sets: Sulfur-containing molecules

Science.gov (United States)

Zwanziger, Ch.; Zwanziger, H.; Szargan, R.; Reinhold, J.

1981-08-01

It is shown that the S1s and S2p binding energies and their chemical shifts in the molecules H 2S, SO 2, SF 6 and COS obtained with hole-state calculations using an extended Fenske-Hall method are in good agreement with experimental values if mixed ( Z + 1)-basis sets are applied.

Tuning the optical emission of MoS{sub 2} nanosheets using proximal photoswitchable azobenzene molecules

Energy Technology Data Exchange (ETDEWEB)

Li, Juan [Physik Department and NIM, Walter Schottky Institute, Technische Universität München, Am Coulombwall 4, Garching D-85748 (Germany); Physik Department E20, Technische Universität München, James-Franck-St. 1, Garching D-85748 (Germany); Wierzbowski, Jakob; Ceylan, Özlem; Klein, Julian; Anh, Tuan Le; Meggendorfer, Felix; Finley, Jonathan J.; Margapoti, Emanuela, E-mail: emanuela.margapoti@wsi.tum.de [Physik Department and NIM, Walter Schottky Institute, Technische Universität München, Am Coulombwall 4, Garching D-85748 (Germany); Nisic, Filippo; Dragonetti, Claudia [Dipartimento di Chimica, Università degli Studi di Milano and UdR dell' INSTM di Milano, Via Golgi 19, I-20133 Milano (Italy); Palma, Carlos-Andres; Barth, Johannes V. [Physik Department E20, Technische Universität München, James-Franck-St. 1, Garching D-85748 (Germany)

2014-12-15

We report photoluminescence measurements performed on monolayer- and two-layer-MoS{sub 2} placed on two types of mixed self-assembled monolayers (mSAMs) of photoswitchable azobenzene molecules. The two mSAMs differ via the electronegative character of the azobenzene derivatives. Thin layers of a transition metal dichalcogenide—MoS{sub 2}—were mechanically exfoliated on mSAM to allow for direct interaction between the molecules and the MoS{sub 2} layers. When the MoS{sub 2} nanosheet is in contact with the electropositive azobenzene molecules in trans configuration, an emission side band at lower energies and at low excitation powers suggest n-type doping. The photoisomerization of the molecules from trans to cis configuration lowers the doping, quenching the side band and enhancing the overall PL efficiency by a factor of ∼3. Opposite results were observed with the chlorinated, more electronegative molecules, exhibiting a reversed trend in the PL efficiency between trans and cis, but with an overall larger intensity. The type of doping induced by the two types of mSAMs was determined by Kelvin probe force microscopy technique.

Determination of the 1s-2s two-photon excitation cross-section in atomic hydrogen

Energy Technology Data Exchange (ETDEWEB)

Bickel, G.A.; McRae, G.A

2000-07-01

Hydrogen atoms are ablated from zirconium alloys into the gas phase by a pulsed Nd:YAG laser and photo-ionized with three photons at 243 nm via the two-photon 1s {sup 2}S{sub 1/2}-2s {sup 2}S{sub 1/2} resonant transition. A determination of the effective 1s-2s two-photon excitation cross-section is necessary to quantify the hydrogen atom density in the ablation plume. A measurement of the ion signal vs photo-ionization beam energy is fitted to an expression derived from the rate equations. The temporal and spatial properties of the photo-ionization laser beam, transit of the H atoms through the beam, and detector geometry are taken into account. The effective two-photon cross-section for this experimental configuration, derived with the rate equation formalism, is 3.3 {+-} 0.8 X 10{sup -28} cm{sup 4} W{sup -1}. This compares well with the ab initio prediction of 5 {+-} 1 X 10{sup -28} cm{sup 4} W{sup -1} under these experimental conditions. (author)

Determination of the 1s-2s two-photon excitation cross-section in atomic hydrogen

International Nuclear Information System (INIS)

Bickel, G.A.; McRae, G.A.

2000-01-01

Hydrogen atoms are ablated from zirconium alloys into the gas phase by a pulsed Nd:YAG laser and photo-ionized with three photons at 243 nm via the two-photon 1s 2 S 1/2 -2s 2 S 1/2 resonant transition. A determination of the effective 1s-2s two-photon excitation cross-section is necessary to quantify the hydrogen atom density in the ablation plume. A measurement of the ion signal vs photo-ionization beam energy is fitted to an expression derived from the rate equations. The temporal and spatial properties of the photo-ionization laser beam, transit of the H atoms through the beam, and detector geometry are taken into account. The effective two-photon cross-section for this experimental configuration, derived with the rate equation formalism, is 3.3 ± 0.8 X 10 -28 cm 4 W -1 . This compares well with the ab initio prediction of 5 ± 1 X 10 -28 cm 4 W -1 under these experimental conditions. (author)

A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4]octane

Directory of Open Access Journals (Sweden)

Guozheng Zhao

2013-01-01

Full Text Available The B3LYP/6-31G (d density functional theory (DFT method was used to study molecular geometry, electronic structure, infrared spectrum (IR and thermodynamic properties. Heat of formation (HOF and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.1(2,4]octane (TTTO was investigated by calculating bond dissociation energy (BDE at the unrestricted B3LYP/6-31G(d level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM methods belongs to P2(1/C space group, with cell parameters a = 8.239 Å, b = 8.079 Å, c = 16.860 Å, Z = 4 and r = 1.922 g cm-3. Both detonation velocity of 9.79 km s-1 and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC.

(E-6-Amino-1,3-dimethyl-5-[(pyridin-2-ylmethylideneamino]pyrimidine-2,4(1H,3H-dione

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Irvin Booysen

2011-09-01

Full Text Available In the title compound, C12H13N5O2, a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å. The N=C bond is E-configured. Intracyclic angles in the pyridine moiety cover the range 117.6 (2–124.1 (2°. Intra- and intermolecular N—H...N and N—H...O hydrogen bonds are observed in the crystal structure, as are intra- and intermolecular C—H...O contacts which, in total, connect the molecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14 Å is between the two different types of six-membered rings.

Bis[1,3-bis(2,4,6-trimethylphenyl-2,3-dihydro-1H-imidazol-2-ylidene]dinitrosyl(tetrahydroborato-κ2H,H′tungsten(0

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Heinz Berke

2011-01-01

Full Text Available In the title paramagnetic 19-electron neutral complex, [W(BH4(C21H24N22(NO2], the W(0 atom is coordinated by two 1,3-bis(2,4,6-trimethylphenylimidazol-2-ylidene (IMes carbene ligands, two NO groups and two H atoms of an η2-tetrahydroborate ligand. Depending on the number of coordination sites (n assigned to the BH4− ligand, the coordination geometry of the W atom may either be described as approximately trigonal–bipyramidal (n = 1 or as very distorted octahedral with the bridging H atoms filling two coordination positions (n = 2. In the latter case, the coplanar NO groups and bridging H atoms (r.m.s. deviation = 0.032 Å form one octahedral plane, with mutually trans-oriented carbene ligands. In the crystal, molecules are connected via C—H...O interactions.

Tetraphenylphosphonium iodide–1,3,5-trifluoro-2,4,6-triiodobenzene–methanol (3/4/1

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Gabriella Cavallo

2013-06-01

Full Text Available The crystallization of a 1:1 molar solution of 1,3,5-trifluoro-2,4,6-diiodobenzene (TFTIB and tetraphenylphosponium iodide (TPPI from methanol produced tetragonal needles of pure TPPI and tabular pseudo-hexagonal truncated bipyramids of the title compound, 3C24H20P+·3I−·4C6F3I3·CH4O or (TPPI3(TFTIB4·MeOH. The asymmetric unit is composed of six TPPI molecules, eight TFTIB molecules and two methanol molecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C—I...I− halogen bonds (XB, whose lengths are in the range 3.276 (1–3.625 (1 Å. Layers of supramolecular polyanions are formed parallel to (10-1 wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supramolecular anion. One methanol molecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O—H...O contact. This second methanol molecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C—O bond length. The crystal studied was refined as a perfect inversion twin.

Cryogenic buffer-gas loading and magnetic trapping of CrH and MnH molecules

Science.gov (United States)

Stoll, Michael; Bakker, Joost M.; Steimle, Timothy C.; Meijer, Gerard; Peters, Achim

2008-09-01

We report on the buffer-gas cooling and trapping of CrH and MnH molecules in a magnetic quadrupole trap with densities on the order of 106cm-3 at a temperature of 650mK . Storage times of up to 180ms have been observed, corresponding to a 20-fold lifetime enhancement with respect to the field-free diffusion through the He3 buffer-gas. Using Monte Carlo trajectory simulations, inelastic molecule- He3 collision cross sections of 1.6×10-18 and 3.1×10-17cm2 are extracted for CrH and MnH, respectively. Furthermore, elastic molecule- He3 collision cross sections of 1.4(±0.5)×10-14cm2 are determined for both species. We conclude that the confinement time of these molecules in a magnetic trapping field is limited by inelastic collisions with the helium atoms leading to Zeeman relaxation.

Room-Temperature Synthesis of Thiostannates from {[Ni(tren)]2[Sn2S6]}n.

Science.gov (United States)

Hilbert, Jessica; Näther, Christian; Weihrich, Richard; Bensch, Wolfgang

2016-08-15

The compound {[Ni(tren)]2[Sn2S6]}n (1) (tren = tris(2-aminoethyl)amine, C6H18N4) was successfully applied as source for the room-temperature synthesis of the new thiostannates [Ni(tren)(ma)(H2O)]2[Sn2S6]·4H2O (2) (ma = methylamine, CH5N) and [Ni(tren)(1,2-dap)]2[Sn2S6]·2H2O (3) (1,2-dap = 1,2-diaminopropane, C3H10N2). The Ni-S bonds in the Ni2S2N8 bioctahedron in the structure of 1 are analyzed with density functional theory calculations demonstrating significantly differing Ni-S bond strengths. Because of this asymmetry they are easily broken in the presence of an excess of ma or 1,2-dap immediately followed by Ni-N bond formation to N donor atoms of the amine ligands thus generating [Ni(tren)(amine)](2+) complexes. The chemical reactions are fast, and compounds 2 and 3 are formed within 1 h. The synthesis concept presented here opens hitherto unknown possibilities for preparation of new thiostannates.

NMR Spectroscopic Characterization of Methylcobalt(III) Compounds with Classical Ligands. Crystal Structures of [Co(NH(3))(5)(CH(3))]S(2)O(6), trans-[Co(en)(2)(NH(3))(CH(3))]S(2)O(6) (en = 1,2-Ethanediamine), and [Co(NH(3))(6)]-mer,trans-[Co(NO(2))(3)(NH(

DEFF Research Database (Denmark)

Kofod, Pauli; Harris, Pernille; Larsen, Sine

1997-01-01

magnetic resonance spectroscopy and by absorption spectroscopy. Single-crystal X-ray structure determinations at 122.0(5) K were performed on [Co(NH(3))(5)(CH(3))]S(2)O(6) (1), trans-[Co(en)(2)(NH(3))(CH(3))]S(2)O(6) (2), and [Co(NH(3))(6)]-mer,trans-[Co(NO(2))(3)(NH(3))(2)(CH(3))](2)-trans-[Co(NO(2...

Measurements of the ultrasonic attenuation and velocity variation in neutron irradiated quartz for an intermediate dose of 2.6x1019 n/cm2

International Nuclear Information System (INIS)

Keppens, V.; Laermans, C.

1992-01-01

Ultrasonic measurements in neutron-irradiated quartz are carried out for an intermediate dose of 2.6x10 19 n/cm 2 . The variation of the velocity of sound has been measured and previous attenuation measurements are extended to temperatures below 1.2 K. The TS-parameters anti P and γ 1 are calculated from numerical fittings to the tunneling model. The obtained values continue the tendency of previous measurements for lower neutron doses, where a linear increase of anti P with the dose was found. This behaviour, however, is not followed by a higher dose, situated near the ''threshold regime''. (orig.)

Exotic helium molecules

International Nuclear Information System (INIS)

Portier, M.